Archive for the ‘Hot Article Feature Interviews’ Category

RSC Advances HOT articles – a feature interview with Tarek Aboul-Fadl

We are very pleased to introduce Tarek Aboul-Fadl, corresponding authors of the paper ‘Inversion kinetics of some E/Z 3-(benzylidene)-2-oxo-indoline derivatives and their in silico CDK2 docking studies‘. His article has been very well received and handpicked by our reviewers and handling editors as one of our HOT articles. Tarek told us more about the work that went into this article and what he hopes to achieve in the future. You can find out more about the author and his article below and find more HOT articles in our online collection.

Meet the author

Dr Tarek Aboul-Fadl is a Prof. of Medicinal Chemistry at Faculty of Pharmacy, Assiut University/Egypt. Dr Aboul-Fadl received his Ph.D. in Pharmaceutical Medicinal Chemistry from Assiut University (1994) under the channel system and joint supervision scheme between Assiut University and Josai University/Japan. Dr Aboul-Fadl performed his postdoctoral training as a postdoctoral research fellow and Scientist at Institute of Pharmaceutical Chemistry, University of Vienna, Austria (1997- 1998), Institute of Pharmacy and Food Chemistry, Friedrich-Alexander-Universität (FAU), Erlangen-Nürnberg, Germany (1999 and 2013) and Department of Medicinal Chemistry, University of Utah, USA (2001-2002 and 2004-2005). Dr Aboul-Fadl joined Department of Medicinal Chemistry as an assistant Prof. in 1994, then promoted to associate Prof. in 1999 and to Professor in 2004. Dr Aboul-Fadl is a member of Egyptian Syndicate of Pharmacists since 1984, Egyptian Society of Pharmacists since 1994, American Chemical Society since 2002, The Stop TB Partnership Working Group on New TB Drugs (WGND) since Feb. 2010 and Member of Drug Research Council of Egyptian Academy of Scientific Research and Technology since June 2018. He is the author or co-author of more than 130 papers in international peer-reviewed journals and conferences and he has 4 patents Furthermore, he is a reviewer and a member of editorial board of several international journals. Dr Aboul-Fadl’s research interests are currently focused on computer aided drug design, design and development of cell cycle inhibitors as a potential anticancer agents, design and development of antituburcular drugs and Prodrugs and chemical delivery systems. ( Web: https://cutt.ly/nxONkAT).

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
Atoms of a particular molecule can arrange distinctly in the space giving to what is called isomers. The later do not necessarily share similar chemical or physical properties. Moreover, they could exert different biological activity and even toxicity, the tragedy of the thalidomide drug is still in mind.

How big an impact could your results potentially have?
E/Z-Isomerization of some drugs such as Sunitinib “ an anticancer drug” and its analogs as our molecules can affect the bioavailability and the pharmacological activities. Accordingly the possibility of inversion of these isomers to each other worthy to be study for good shelf live, maximum biological activities and drug safety.

Could you explain the motivation behind this study?
Sunitinib as an anticancer drug is bound to its receptor in the form of Z-diastereomer, even though they were the E-diastereomer in solution. The E form must be isomerized to the Z form before binding as the E-diastereomer is inactive. This was the motive to study the rate of isomerization in a polar solvent as DMSO. Furthermore, generation of a good multiple regression equation for prediction of stability of the diastereomers based on Quantum mechanics parameters.

In your opinion, what are the key design considerations for your study?
Development of inexpensive new anti-cancer agents with good potency and offer both selectivity and lower toxicity.

Which part of the work towards this paper proved to be most challenging?
The most challenging part was the generation of the predictive equation from the Quantum mechanics parameters and the rate of isomerization.

What aspect of your work are you most excited about at the moment?
Agreement of the laboratory results with those obtained by applying the generated equation. This will lead to confident prediction for the isomerisation rates of similar molecules and possible wide application in the pharmaceutical field.

What is the next step? What work is planned?
In vitro study of the antiproliferative activity and CDK2 inhibitory activity of the synthesized compounds. Investigations of isomerization in non-polar solvents and buffer induced isomerization particularly physiological and simulated gastric fluids buffers in addition to photoisomerization of these compounds and similar analogues.

 

Inversion kinetics of some E/Z 3-(benzylidene)-2-oxo-indoline derivatives and their in silico CDK2 docking studies
Hany S. Mansour, Hend A. A. Abd El-wahab, Ahmed M. Ali and Tarek Aboul-Fadl
RSC Adv., 2021,11, 7839-7850
DOI: 10.1039/D0RA10672K, Paper

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RSC Advances HOT articles – a feature interview with Ruel McKenzie

We are very pleased to introduce Ruel McKenzie, corresponding authors of the paper ‘Breaking the bottleneck: stilbene as a model compound for optimizing 6π e photocyclization efficiency‘. His article has been very well received and handpicked by our reviewers and handling editors as one of our HOT articles. Ruel told us more about the work that went into this article and what he hopes to achieve in the future. You can find out more about the author and his article below and find more HOT articles in our online collection.

Meet the author

Dr. Ruel McKenzie was born and raised in Kingston, Jamaica. He is an assistant professor in the School of Polymer Science & Polymer Engineering at The University of Akron. Prior to his current role, Dr. McKenzie was an NRC Postdoctoral Fellow at the Air Force Research Laboratory at Wright-Patterson Air Force Base and a postdoctoral researcher at the Foundation for Research and Technology-Hellas in the Institute of Electronic Structure and Laser. His degrees are in chemical engineering and he is a graduate of the NYU Tandon School of Engineering (B.Sc. and Ph.D.) and Columbia University (M. Sc.). Dr. McKenzie’s research activities are primarily in the field of chemical physics/physical chemistry of soft matter. His research is focused on making advances in the areas of soft matter dynamics, enabling complex structures and multifunctional materials.

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
Stilbene was used as a model compound to mechanistically understand and overcome some factors that have limited 6π e photocyclization reactions to dilute conditions – which essentially limited throughput. This is of interest because the synthesis of polycyclic aromatic compounds is typically conducted through such photochemical routes.

How big an impact could your results potentially have?
Polycyclic aromatic compounds have an array of emergent properties of interest to the materials science community. The results from this work will contribute to efforts to increase the production scale of polycyclic aromatic compounds that use similar photochemical routes. We demonstrated the utility of an alternative oxidizing agent to the convention which increased the throughput by over 10-fold and could be extended to high concentrations without the evolution of undesired products. We anticipate further work in screening other potential oxidizing agents that may be used for enhanced throughput. This work also highlighted the relevance of stereoconformation on the reaction dynamics and the impact of light source on the equilibrium conformation, especially as concentration increased.

Could you explain the motivation behind this study?
This study is part of a larger effort to understand and control the formation of complex architectures of polycyclic aromatic compounds and enabling synthesis of such compounds at high throughput using photochemical routes. The transformation of stilbene to phenanthrene represented the most basic molecular geometry that could be studied, and it afforded us the opportunity to monitor the photocyclization reaction in a straightforward manner.

In your opinion, what are the key design considerations for your study?
The key design considerations from this study were the impact of conformer and oxidizing agents on the reaction dynamics.

Which part of the work towards this paper proved to be most challenging?
Samples needed to be prepared in a dark room to maintain the integrity of the pure isomers and post-reaction removal of one of the oxidizing agents at high concentrations was a laborious process.

What aspect of your work are you most excited about at the moment?
We are currently excited about the revelation on the impact of the light source on the equilibrium stereoconformation, which is a design aspect of the reaction that appears to have been largely overlooked. The light source will drive the photoactive molecule to an equilibrium stereoconformation irrespective of the starting conformation. Understanding this relationship between physical aspects of the light source (such as wavelength and intensity) and equilibrium stereoconformation (or conformation pathway) will help to elucidate how complex structures are formed (or can be manipulated) during photochemical synthesis of polycyclic aromatic compounds.

What is the next step? What work is planned?
We are extending our current understanding of the mechanism of phenanthrene formation to study photocyclization in larger polycyclic aromatic molecules towards elucidating the mechanisms of forming complex geometries.

 

Breaking the bottleneck: stilbene as a model compound for optimizing 6π e photocyclization efficiency
Joshua Seylar, Dmytro Stasiouk, Davide L. Simone, Vikas Varshney, James E. Heckler and Ruel McKenzie
RSC Adv., 2021,11, 6504-6508
DOI: 10.1039/D0RA10619D, Paper

RSC Advances Royal Society of ChemistrySubmit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

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RSC Advances HOT articles – a feature interview with Seong Jun Kang and Jae Seung Shin

We are very pleased to introduce Seong Jun Kang and Jae Seung Shin, corresponding and first authors of the paper ‘Improving the performance of quantum-dot light-emitting diodes via an organic–inorganic hybrid hole injection layer‘. Their article has been very well received and handpicked by our reviewers and handling editors as one of our January HOT articles. The authors told us more about the work that went into this article and what they hope to achieve in the future. You can find out more about their article below and find more HOT articles in our online collection.

Meet the authors

Seong Jun Kang received his B.S., M.S. and Ph.D. degrees in Physics from Yonsei University. In 2005, He joined in University of Illinois at Urbana Champaign as a postdoctoral research associate, where he was involved in research of flexible and stretchable electronic devices based on carbon nanomaterials. In 2007, he joined Korea Research Institute of Standards and Science as a research scientist. From 2010, he joined to the Department of Advanced Materials Engineering for Information and Electronics at Kyung Hee University, where he has been an associate professor since 2014. His research interests focused on transparent, flexible and stretchable electronics based on nanomaterials, such as carbon nanotube, graphene and quantum-dots. Also, he focused on the study of interfacial electronic structures between nanomaterials for the high-performance optoelectronics.

 

Jae Seung Shin received his B.S., and currently pursuing his Master’s degree in Advanced Materials Engineering for Information and Electronics from Kyung Hee University, Korea in 2020. His research interests are the development of optoelectronics based on quantum-dots and oxide semiconductors.

 

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
Quantum-dot light emitting diodes(QLEDs) are considered as a next-generation display due to its vivid color and stability. The goal of our research was to improve the device performance using a mixture of conductive polymer and metal oxide.

How big an impact could your results potentially have?
Our results provide that performance and stability can be improved by applying an organic-inorganic hybrid hole injection layer to the QLED structure, and furthermore, it can be easily fabricated with a single-layer hole injection layer.

Could you explain the motivation behind this study?
To develop a high-performance QLEDs with a high-stability, it is important to charge injection and transport behavior. Therefore, we suggest a new type of organic-inorganic charge injection materials.

In your opinion, what are the key design considerations for your study?
A key design consideration in this study is to find the optimal V2O5 mixture concentration.

Which part of the work towards this paper proved to be most challenging?
Including vanadium ions into the polymer during the synthesis of organic-inorganic hybrid hole injection materials was the most challenging part.

What aspect of your work are you most excited about at the moment?
We are excited about the remarkable improvement in the operational lifetime of PEDOT:PSS-based devices due to the inorganic mixture.

What is the next step? What work is planned?
We are currently working on doping metal into hole injection materials to improve the charge balance of QLEDs.

 

Improving the performance of quantum-dot light-emitting diodes via an organic–inorganic hybrid hole injection layer
Jae Seung Shin, Tae Yeon Kim, Su Been Heo, Jong-Am Hong, Yongsup Park and Seong Jun Kang
RSC Adv., 2021,11, 4168-4172
DOI: 10.1039/D0RA10422A, Paper

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RSC Advances HOT articles – a feature interview with Dulal Senapati

We are very pleased to introduce Dulal Senapati, corresponding author of the paper ‘Impact of porous nanomaterials on inhibiting protein aggregation behaviour‘. His article has been very well received and handpicked by our reviewers and handling editors as one of our February HOT articles. Dulal told us more about the work that went into this article and what he hope to achieve in the future. You can find out more about his article below and find more HOT articles in our online collection.

Meet the authors

Dr. Dulal Senapati is an Associate Professor in the Chemical Sciences Division (CSD) at the Saha Institute of Nuclear Physics (SINP), Homi Bhabha National Institute (HBNI), Kolkata, INDIA. He earned his Ph.D. in 2005 with Prof. Puspendu K. Das at the Indian Institute of Science (IISc), Bengaluru. After finishing his Ph.D., he immediately joined as a Postdoctoral Fellow at the Georgia Institute of Technology, USA in the laboratory of Prof. Robert M. Dickson and continued till 2008. In 2008, he moved to Jackson State University, USA to pursue his second Postdoctoral research in the laboratory of Prof. P. C. Ray and continued till 2013. In 2013, he joined SINP as an Associate Professor-‘E’ and was promoted to Associate Professor-‘F’ in 2018. The central theme of Dr. Senapati’s laboratory (Nanophotonics Laboratory) is to design, characterizing, and finding applications of defect enriched anisotropic plasmonic, magnetic, and magnetoplasmonic nanomaterials in the field of sensing, diagnosis, catalysis, and therapeutics. Details of his publication, citation, and h-index are listed in: https://scholar.google.co.in/citations?user=0b5q6hAAAAAJ&hl=en.

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
Of late, several diseases caused by “misfolding” of one or more key proteins are drawing attention to biologists. Of these, neurodegenerative diseases like Huntington’s, Alzheimer’s, Parkinson’s etc. are of special interest because any drug which would prevent these misfolded proteins to aggregate, must also cross the blood-brain-barrier to reach the brain. The focus of our article is to find a way to prevent non-specific protein aggregation by interfering with their physical properties, especially those that trigger misfolding and cause the disease. In this research work we used non-toxic and biocompatible nanomaterials, with potentials to act as vehicles to cross the barrier, for preventing their aggregation and thereby inhibiting these diseases. This study could be fruitful to formulate nanotherapeutic drugs for future clinical applications.

How big an impact could your results potentially have?
This work could have huge impact in the field of Nanomedicine. The assay is already shown to be effective in cellular model, and in future we have a plan to validate it in Alzheimer’s diseases animal model. Once established, this work has the potential to revolutionize the use of nanotherapeutic drugs for future clinical applications of neurodegenerative diseases.

Could you explain the motivation behind this study?
The main motivation behind this work was to understand the role of nanoparticles, especially porous nanomaterials to control aggregation of protein which may cause different neurodegenerative diseases. Though the literature is rich in the therapeutic applications of non-porous inorganic nanoparticles, the role of corresponding porous nanomaterials has not been explored to the same extent. Porous nanomaterials are more effective due to their highly controllable and isotropic nature of large accessible pore size, and easy release of incorporated materials from their pores.

In your opinion, what are the key design considerations for your study?
Following are the two key design considerations for our study:
(i) Designing of bio compatible and cost effective nanomaterials to achieve the desired structure.
(ii) To control the fibrillation process of model protein aggregates in presence of porous nanomaterials at pH 1.8.

Which part of the work towards this paper proved to be most challenging?
(i) synthesis of monodispersed porous nanomaterials with uniform pore diameter distribution.
(ii) High contrasted images of aggregated Insulin in presence of porous nano-silica (PNS).
(iii) Stable cell culture of SHSY5Y human cell line (Neuroblastoma of neuronal origin).

What aspect of your work are you most excited about at the moment?
We are extremely excited by finding out a cheap and nontoxic way to restrict the protein aggregation which we potentially can use to formulate nanotherapeutic drugs for future clinical applications.

What is the next step? What work is planned?
Next step is to validate our assay in Alzheimer’s disease animal model. This may help revolutionize the formulation of nanotherapeutic drugs for future clinical applications.

 

Impact of porous nanomaterials on inhibiting protein aggregation behaviour
Munmun Bardhan, Sandip Dolui, Siddhi Chaudhuri, Uttam Paul, Gaurav Bhattacharjee, Manorama Ghosal, Nakul C. Maiti, Debashis Mukhopadhyay and Dulal Senapati
RSC Adv., 2021,11, 3354-3362
DOI: 10.1039/D0RA10927D, Paper

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RSC Advances HOT articles – a feature interview with Annamalai Senthil Kumar, Desikan Rajagopal and Mansi Gandhi

We are very pleased to introduce Annamalai Senthil KumarDesika Rajagopal and Mansi Gandhi, authors of the paper ‘In situ electro-organic synthesis of hydroquinone using anisole on MWCNT/Nafion modified electrode surface and its heterogeneous electrocatalytic reduction of toxic Cr(vi) species‘. Their article has been very well received and handpicked by our reviewers and handling editors as one of our January HOT articles. The authors told us more about the work that went into this article and what they hope to achieve in the future. You can find out more about their article below and find more HOT articles in our online collection.

Meet the authors

Annamalai Senthil Kumar is a Senior Professor, Dept. of Chemistry, School of Advanced Sciences, Vellore Institute of Technology (VIT), Tamil Nadu, India & part of CO2 Research and Green Technology Centre, VIT. His research interest includes interdisciplinary areas of Nano-, Bio- and Molecular- Electrochemistry especially design and development of redo active chemically modified electrode for electrocatalytic and electrochemical sensor applications. He has published nearly 200 publications (Scopus Index(R); 7406627815). His h-index value is 36. He has been serving as an Advisory Board member of Analyst (RSC) (2014-) and an (Invited) elected member of Fellow Royal Society of Chemistry (FRSC).

 

 

 

Dr. Desikan Rajagopal is Professor and Head of the Department of Chemistry at School of Advanced Sciences, VIT University, Vellore. His research interest includes the design and organic-synthesis of biologically relevant organic molecules, electro-organic synthesis and medicinal chemistry. Prior to this, he was leading a drug development program for cardiovascular disease at Columbus in USA. He has published more than 47 research papers, six US patents and seven book chapters. Apart from research, he is highly passionate in teaching to undergraduate and masters students in the specialized areas of chemistry. He is also a consultant to several industries.

 

 

Mansi Gandhi is a Research Scholar working under Prof Desikan Rajagopal and Prof A Senthil Kumar on topic In-situ electro-organic synthesis and electrocatalysis.

 

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
Conventional organic synthesis and electro-organic synthesis are known in the literature. However, carbon nano tube mediated organic reactions is either unknown or scarce. Herein, we introduce a new concept of “in-situ electro-organic synthesis” of a redox-active molecule, hydroquinone on MWCNT modified glassy carbon electrode surface with anisole as a precursor.

How big an impact could your results potentially have?
It is a novel and new method to prepare a chemically modified electrode of a desired organic redox-active molecule for selective electrochemical sensor and bio-electrochemical sensor applications. This may be considered as a game-changer in the field of electrochemical sensors.

Could you explain the motivation behind this study?
This study aims at integrating a multi-disciplinary approach involving organic chemistry, electrochemistry, nanotechnology and bio-sensor areas.

The development of new redox-active organic molecules-based chemically modified electrodes that are stable under the working condition and effective towards targeted analyte are rarely reported in the literature. Similarly, high-valent Cr(VI) species have been used as an oxidant for the alcohol oxidation reaction. In this work, we have reversed the concept, i.e, redox-active polyphenolic compound, Hydroquinone modified electrode for Cr(VI) reduction reaction, has been introduced.

In your opinion, what are the key design considerations for your study?
A strong surface-confined electrochemical oxidation of organic precursors on graphitic material via π- π interaction is a key step for this new concept.

Which part of the work towards this paper proved to be most challenging?
Isolation of extremely minute quantity fraction of the redox-active organic compound trapped on the MWCNT and its characterization by GC-MS and NMR.

What aspect of your work are you most excited about at the moment?
Introduction and coining the concept “In-situ Electro-organic synthesis” for the development of new redox-active chemically modified electrodes.

What is the next step? What work is planned?
With this new concept, we will like to oxidize inert and difficultly-oxidizable substances like benzene and polyaromatic hydrocarbon on the graphitic surface to develop certain molecular-electronic materials.

 

In situ electro-organic synthesis of hydroquinone using anisole on MWCNT/Nafion modified electrode surface and its heterogeneous electrocatalytic reduction of toxic Cr(vi) species
Mansi Gandhi, Desikan Rajagopal and Annamalai Senthil Kumar
RSC Adv., 2021,11, 4062-4076
DOI: 10.1039/D0RA10370E, Paper

RSC Advances Royal Society of ChemistrySubmit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

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RSC Advances HOT articles – a feature interview with Siamac Fazli, Vsevolod A. Peshkov and Rustam Zhumagambetov

We are very pleased to introduce Siamac Fazli, Vsevolod A. Peshkov and Rustam Zhumagambetov, corresponding and first authors of the paper ‘cheML.io: an online database of ML-generated molecules‘. Their article has been very well received and handpicked by our reviewers and handling editors as one of our December HOT articles. The authors told us more about the work that went into this article and what they hope to achieve in the future. You can find out more about their article below and find more HOT articles in our online collection.

Meet the authors

Siamac Fazli received his B.Sc. Physics degree from the University of Exeter in 2002, his M.Sc. in Medical Neuroscience from Charité University Hospital Berlin, Germany in 2004 and his Ph.D. in Computer Science from the Technical University Berlin, Germany in 2011 under the supervision of Prof. Dr. Klaus-Robert Müller. From 2011-2013 he worked as a postdoctoral researcher in the Machine Learning Group at the Technical University Berlin, Germany. In 2013, he was appointed Assistant Professor at Korea University, Seoul, Rep. of Korea. From 2016 to 2017 he worked as a Group Leader at Fraunhofer Institute for Telecommunications, Berlin, Germany. In 2018, he joined the Computer Science Department at Nazarbazev University as an Associate Professor. His current research interests include machine learning, computational chemistry and neuroscience.

 

 

 

Dr. Vsevolod A. Peshkov received his Diploma in Chemistry in 2008 from Lomonosov Moscow State University with Prof. Nikolay V. Lukashev. In 2009, he joined the group of Prof. Erik V. Van der Eycken at the University of Leuven (KU Leuven) as a doctoral student. He defended his doctoral thesis entitled “Synthesis of nitrogen-containing medium-sized rings fused with benzene or indole through transition metal-catalyzed carbocyclizations” in 2013. He then spent one year at the University of Pittsburgh working on several medicinal chemistry projects under Prof. Peter Wipf and Prof. Donna Huryn’s direction. In September 2014, he began his independent career at Soochow University, China. In August 2018, he took on the position of Assistant Professor and Chemistry Graduate Program Director at Nazarbayev University, Kazakhstan. His research centers on a diversity-oriented synthesis (DOS) of complex heterocyclic molecules using multicomponent, one-pot and tandem strategies. In addition, his research group is active in design and synthesis of novel fluorescent organic materials and their optical properties assessment.

 

Rustam Zhumagambetov has received his BSc in Computer Science from the School of Science and Technology, Nazarbayev University, Kazakhstan in 2019. He is currently pursuing a Master’s degree and working as a research assistant in the Computer Science department of the School of Engineering and Digital Sciences, Nazarbayev University, Kazakhstan.

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
The goal of our work was to implement, validate, and compare the molecular outputs of a number of recently established machine learning algorithms for de novo molecule generation. As a result of these efforts, we created a unified database of virtual molecules in browse-able format – cheML.io. While there exists a body of literature that targets the generation of novel molecules, the audience of these works appears to be not as broad as it could be particularly because not all the researchers from the chemistry community are able to readily implement the ML algorithms described therein. That is why we decided to create our database that allows a broader audience to testify how the rapidly growing field of ML technology can be utilized for the molecular generation and in turn for the hit identification.

How big an impact could your results potentially have?
We hope that our database may provide assistance to the researchers who are interested in the chemical and biological validation of ML-generated molecules.

In your opinion, what are the key design considerations for your study?
We wanted to achieve high molecular diversity by aggregating the outcome stemming from 10 different ML frameworks into a single database. Once the database was assembled, we wanted to
couple it with a user-friendly web interface, which would allow users to browse and retrieve the data in a fast and convenient manner. Finally, we decided to provide users with the opportunity to request the generation of new molecules that could be particularly useful when a specific search leads to insufficient results.

Which part of the work towards this paper proved to be most challenging?
The most challenging part was to implement the generation on demand feature. Nevertheless, we were able to come up with the suitable solution that involves utilization of case specific training
datasets assembled through a 3-stage procedure that takes into account the structural complexity of the input motif.

What aspect of your work are you most excited about at the moment?
The generation on demand feature will allow users to contribute to the expansion of our database. We will also attempt to establish a communication channel with the users by providing them with the possibility to leave their feedback and suggestions.

What is the next step? What work is planned?
We are currently working on the establishment of new ML algorithms for molecular generation that could enhance the generation on demand feature of our database.

 

cheML.io: an online database of ML-generated molecules
Rustam Zhumagambetov, Daniyar Kazbek, Mansur Shakipov, Daulet Maksut, Vsevolod A. Peshkov and Siamac Fazli
RSC Adv., 2020,10, 45189-45198
DOI: 10.1039/D0RA07820D, Paper

RSC Advances Royal Society of ChemistrySubmit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

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RSC Advances HOT articles – a feature interview with Hsiang-Lin Liu

We are very pleased to introduce Hsiang-Lin Liu, corresponding authors of the paper ‘Anomalous boron isotope effects on electronic structure and lattice dynamics of CuB2O4‘. His article has been very well received and handpicked by our reviewers and handling editors as one of our November HOT articles. Hsiang-Lin told us more about the work that went into this article and what he hope to achieve in the future. You can find out more about the author and his article below and find more HOT articles in our online collection.

Meet the author

Dr. Hsiang-Lin Liu received his Ph.D. in Physics from University of Florida, USA. He is now a Physics Professor at National Taiwan Normal University, Taiwan. He manages a research group with a broad range of projects, including work on optical spectroscopic studies of two-dimensional and strongly correlated electronic materials.

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
We investigate the boron isotope effects of CuB2O4 using optical spectroscopy. The unusual isotope effects in CuB2O4 as well as its magnetoelectric and complex electric and optical coupling properties make it a very interesting material to study.

How big an impact could your results potentially have?
Previous studies on the isotope effects of superconducting materials had largely helped in understanding and classifying these materials’ properties that have a huge technological impact. We anticipate that our results will give more interest in the complex properties of CuB2O4 and encourage exploration on the theoretical aspects of its unusual behavior.

Could you explain the motivation behind this study?
High Tc superconductors which are mostly copper compounds have been known to exhibit large isotope effects particularly in its magnetic data. This motivates us to explore the discrepancy of the isotope boron effects in CuB2O4.

In your opinion, what are the key design considerations for your study?
The important aspect to consider in this study is the quality of the samples used. We particularly study the high quality large single crystals of CuB2O4 enriched with 10B and 11B isotopes.

Which part of the work towards this paper proved to be most challenging?
Describing the basis of the anomalous isotope effect found in the absorption spectra is challenging since studies on the isotope effects are scarce in literature and detailed theoretical studies on the electronic band structure for CuB2O4 is not yet available.

What aspect of your work are you most excited about at the moment?
Materials that exhibit close interplay between spin, charge, orbital, and lattice degrees of freedom show a lot of unusual properties and identifying the distinct optical signatures of these materials is very exciting. The prospects of optical isotope effects in identifying materials with unique characteristics present new and exciting possibilities.

What is the next step? What work is planned?
Currently, we are studying optical signatures of other multiferroic materials.

 

Anomalous boron isotope effects on electronic structure and lattice dynamics of CuB2O4
Rea Divina Mero, Chun-Hao Lai, Chao-Hung Du and Hsiang-Lin Liu
RSC Adv., 2020,10, 41891-41900
DOI: 10.1039/D0RA08200G, Paper

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RSC Advances HOT articles – a feature interview with Giuseppe Bifulco and Gianluigi Lauro

We are very pleased to introduce Giuseppe Bifulco and Gianluigi Lauro, corresponding authors of the paper ‘Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19)‘. Their article has been very well received and handpicked by our reviewers and handling editors as one of our November HOT articles. Giuseppe and Gianluigi told us more about the work that went into this article and what they hope to achieve in the future. You can find out more about the authors and their article below and find more HOT articles in our online collection.

Meet the authors

Giuseppe Bifulco was born in Naples, Italy, in 1968. In 1996, he obtained his PhD from the University of Naples (Organic Chemistry group of Prof. Minale). He worked as visiting scientist at the Scripps Research Institute (San Diego, CA) under the supervision of Prof. W. J. Chazin (1994–1995, 1996, and 1998) and Prof. K. C. Nicolaou (1995, 1996, 1998). From 1997 to 1999 he was a postdoctoral student at the University of Salerno in the group of Prof. Riccio; from 1999 to 2005 he was a Researcher at the University of Salerno, where he focused on the study of natural products, specifically on the structural characterization of the products by using homonuclear and heteronuclear one- and two-dimensional NMR techniques. From 2005 to 2017 he was Associate Professor at the University of Salerno. From 2017, he is Full Professor at the Department of Pharmacy of the University of Salerno. He is involved in different research fields, such as the structural characterization of biologically active natural organic compounds; advanced NMR techniques in organic chemistry; QM calculations for the assignment of the configuration of organic compounds; structural studies on drug–DNA interactions; drug design; development of novel molecular modeling approaches (Inverse Virtual Screening). These research activities have been supported by different research grants (funded by Fondazione AIRC per la Ricerca sul Cancro, Ministero dell’Istruzione dell’Università e della Ricerca, as Principal Investigator). He was awarded in 2004 with the Italian Chemical Society “G.Ciamician” medal, a national prize for researchers.

 

Gianluigi Lauro graduated at the University of Naples “Federico II”, summa cum laude, in Medicinal Chemistry in 2009. In 2013, he obtained his PhD at the University of Salerno under the supervision of Prof. Giuseppe Bifulco. In 2012, he worked as visiting scientist at the Barcelona Biomedical Research Park under the supervision of Prof. Gianni De Fabritiis, and in 2017 at the Second Military Medical University, Shanghai, in the group of Prof. Wen Zhang. He is mainly involved in the development and implementation of the Inverse Virtual Screening computational approach, for the identification of the interacting targets of bioactive compounds, in the discovery of new anti-inflammatory/anticancer agents targeting different proteins (mPGES-1, BRD9), and in the stereostructural determination of organic compounds by quantum mechanical (QM) calculations. Currently, he is Researcher at the Department of Pharmacy of the University of Salerno and Principal Investigator of a research grant funded by Fondazione AIRC per la Ricerca sul Cancro (MFAG 2017).

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
Our work was aimed to highlight whether already approved drugs (thus available on the market) could be used to fight the SARS-CoV-2 pandemic that has been plaguing the world in the past year. Italy was one of the countries most affected by the first outbreak this spring and we felt the responsibility, as scientist, to contribute to the research of possible cures.

How big an impact could your results potentially have?
We hope that our data can be used by other research groups as starting point to figure out new treatments for this disease. We are very confident about the results achieved and we will keep on working on the matter.

Could you explain the motivation behind this study?
The gravity and the extent of the pandemic was the main driving force that pushed us to pursue this study. As the disease spread all over the world the necessity for an immediate and effective treatment was a priority; therefore, we thought about testing drugs that already passed all the safety tests and could be used shortly after.

In your opinion, what are the key design considerations for your study?
In our opinion, the key design considerations for this study are: – find a new strategy for fighting SARS-CoV-2; – managing a huge amount of data; – sharing new findings with the scientific community; – contributing to the progress of scientific research.

Which part of the work towards this paper proved to be most challenging?
Time was definitely our worst enemy. From the technical point of view, managing the amount of data we collected was tricky, but we were rewarded by the good outcome of the study.

What aspect of your work are you most excited about at the moment?
Each data is a small piece of information added to the puzzle of SARS-CoV-2, we are eager to see whether our results will be the starting point for future developments. Scientifically, this pandemic is a precious opportunity for professional growth. Moreover, we will not stop researching new possible strategies to design and select new drug candidates.

What is the next step? What work is planned?
Our main field of research is inflammation and cancer, so we will surely continue on that path. This study, though, provided us a chance to explore new applications of the computational techniques to new purposes and we are enthusiast to work on this parallel.

 

Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19)
Simona De Vita, Maria Giovanna Chini, Gianluigi Lauro and Giuseppe Bifulco
RSC Adv., 2020,10, 40867-40875
DOI: 10.1039/D0RA09010G, Paper

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RSC Advances HOT articles – a feature interview with Usama Ramadan Abdelmohsen and Amira R. Khattab

We are very pleased to introduce Professor Usama Ramadan Abdelmohsen and Dr Amira R. Khattab, corresponding authors of the paper ‘In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS‘. Their article has been very well received and handpicked by our reviewers and handling editors as one of our November HOT articles. Usama and Amira told us more about the work that went into this article and what they hope to achieve in the future. You can find out more about the authors and their article below and find more HOT articles in our online collection.

Meet the authors

Usama Ramadan Abdelmohsen received his B.Sc. in Pharmaceutical Sciences from Minia University, Egypt in 2002. He received his Ph.D. with an Egyptian fellowship award from the University of Würzburg, Germany, with his thesis entitled ‘Antimicrobial activities from plant cell cultures and marine sponge-associated actinomycetes’ under the guidance of Professor Ute Hentschel. His academic interests are the isolation and structure elucidation of anti-infective secondary metabolites from marine sources in particular sponge-associated actinomycetes using spectroscopic, genomic, and metabolomic tools to discover new natural products.

 

 

 

Dr. Amira R. Khattab is an associate professor of natural product chemistry, and currently serving as Vice-Dean of Student Affairs and Quality at College of Pharmacy, Arab Academy for Science, Technology & Maritime Transport. Dr. Khattab is a graduate of the Faculty of Pharmacy, Alexandria University, Egypt (2005). She received her MSc degree from Alexandria University, Egypt (2011) and her PhD from Tanta University, Egypt (2015) in natural product chemistry. Her main research interest is the metabolome analysis of phytopharmaceuticals and functional foods aided by modern bioinformatics tools for authentication and quality control.

 

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
Our article has shed the light on the renaissance of the prophylactic potential of natural products against the COVID-19. This is of current interest as SARS-CoV-2 has raised a great public health emergency and that evoked an urgency for developing effective anti-SARS-CoV-2 therapeutics.

How big an impact could your results potentially have?
In fact, the proposed drug candidates possess an in silico inhibitory action towards SARS-CoV entry machinery to the host cells which makes them promising drug leads for the prophylaxis against COVID-19.

Could you explain the motivation behind this study?
Our motivation behind the study is to hopefully aid in the faster development of phytotherapeutics with an added-preventive potential that might help in halting the spread of COVID-19 and in better management of the fatal disease.

In your opinion, what are the key design considerations for your study?
Actually, our main concern in designing the research work plan was to properly inspect and select the phytochemicals that can possibly disrupt binding hotspots at the surface of the receptor-binding domain (RBD) of the viral spike protein when complexed with hACE2.

Which part of the work towards this paper proved to be most challenging?
The most challenging part of this work was finding phytoligands that could fit the middle shallow pit of the surface of the receptor-binding domain (RBD) of spike protein SARS-CoV-Spike-ACE2 complex, with low affinity for ACE2.

What aspect of your work are you most excited about at the moment?
Surprisingly, we managed to identify one of the Tecoma phytoligands namely succinic acid, decyl-3-oxobut-2-yl ester as being the most promising one because of its comparable binding affinity to hesperidin, which is the only compound reported till now that could target the binding interface between spike protein and e human angiotensin converting enzyme “hACE2”.

What is the next step? What work is planned?
Nature has endowed us with many privileged scaffolds possessing a wide pharmacological spectrum. Hence, we are planning to continue exploring the potential inhibitory action of naturally occurring compounds towards the viral entry machinery through destabilizing the functional SARS-CoV-Spike-ACE2 complex, other than inhibiting hACE2 without having any appreciable affinity for binding to ACE2 due to its well-proven in vivo pulmonary protective role in acute lung injury.

 

In silico identification of SARS-CoV-2 spike (S) protein–ACE2 complex inhibitors from eight Tecoma species and cultivars analyzed by LC-MS
Seham S. El Hawary, Amira R. Khattab, Hanan S. Marzouk, Amira S. El Senousy, Mariam G. A. Alex, Omar M. Aly, Mohamed Teleb and Usama Ramadan Abdelmohsen
RSC Adv., 2020,10, 43103-43108
DOI: 10.1039/D0RA08997D, Paper

RSC Advances Royal Society of ChemistrySubmit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

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RSC Advances HOT articles – a feature interview with Mahmood Ahmed

We are very pleased to introduce Dr Mahmood Ahmed, one of the corresponding authors of the paper ‘Folic acid-sulfonamide conjugates as antibacterial agents: design, synthesis and molecular docking studies‘. His article has been very well received and handpicked by our reviewers and handling editors as one of our November HOT articles. Mahmood told us more about the work that went into this article and what he hopes to achieve in the future. You can find out more about the author and his article below and find more HOT articles in our online collection.

Meet the author

Mahmood Ahmed received his M.Sc. (2003), M.Phil. (2013) and PhD (2018) degrees in Chemistry from Institute of Chemistry, University of the Punjab, Lahore-Pakistan. Currently he is working in Renacon Pharma Limited as Head Plant Operations. During his doctoral studies, he synthesized curcumin analogs and studied their various biological activities including antimicrobial and enzymatic inhibition. His research interest involve synthesis of novel drug analogs and tested them for various pharmacological properties against different phenotypes of various disease models. His research has resulted in the publication of 77 peer‐reviewed articles over 471 citations and h index = 14 and also he has reviewed 178 research articles for 37 international referred journals.

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?
By developing new conjugates by different pharmacophores containing pteridine ring and sulfonamides in one structure, we are hoping to obtain new compounds of significant biological activity that might suppress the resistance mechanism of microorganisms.

How big an impact could your results potentially have?
Most of the conjugates have shown a similar or higher binding affinity with DHFR enzyme as compared to standard drugs and thus can be used to design better antimicrobial agents. Further molecular docking studies explain that the synthesized compounds are binding at the trimethoprim active site in DHFR the enzyme, which can help designing molecules with increased activity.

Could you explain the motivation behind this study?
As folic acid (FA) has a pteridine ring and an amino group, its conjugation with the sulfonyl group forms a scaffold containing both pteridine and sulfonamide, which confers better antibacterial activities targeting the anti-folate pathway.

In your opinion, what are the key design considerations for your study?
The compounds containing pyrimidine, pteridine, and azines moieties are good DHFR inhibitors.

Which part of the work towards this paper proved to be most challenging?
The synthesis of these conjugates and assuring their purity.

What aspect of your work are you most excited about at the moment?
The experimental data is well supported by molecular docking studies.

What is the next step? What work is planned?
The next plan is to do in vivo experiments and perform cytotoxicity activity studies.

 

Folic acid-sulfonamide conjugates as antibacterial agents: design, synthesis and molecular docking studies
Shabnam Shahzad, Muhammad Abdul Qadir, Mahmood Ahmed, Saghir Ahmad, Muhammad Jadoon Khan, Asad Gulzar and Muhammad Muddassar
RSC Adv., 2020,10, 42983-42992
DOI: 10.1039/D0RA09051D, Paper

RSC Advances Royal Society of ChemistrySubmit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

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