RSC Advances Blog

We are very pleased to introduce Suresh Kumar Mohankumar and Jubie Selvaraj, corresponding and first authors of the paper ‘Identification of (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3-yl-3,4,5-trihydroxy benzoate as multiple inhibitors of SARS-CoV-2 targets; a systematic molecular modelling approach‘. Their article has been very well received and handpicked by our reviewers and handling editors as one of our HOT articles. Suresh and Jubie 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.

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?
Nature’s oldest pharmacy has always been a treasure of novel drugs and medicines, and should any of these compounds assist us in battling the COVID-19 pandemic? We have screened and sorted the natural compounds that can fight against COVID-19 in more than one way using the artificial intelligence-aided computer program to answer this.

How big an impact could your results potentially have?
Our findings suggested that one of the compounds in Green Tea can protect/battle with coronavirus virtually. It is still a preliminary step, but it urges further research to establish the scientific shreds of evidence for its safe use in clinics.

Could you explain the motivation behind this study?
As basic researchers in the pharmaceutical sciences, we thought of possible contributions to managing the most devastating pandemic.

In your opinion, what are the key design considerations for your study?

• The systematic molecular modeling approach
• Poly targeting: Can the bioactive work in more than one possible way?
• Structure-based analogs synthesis and its impact

Which part of the work towards this paper proved to be most challenging?
Sorting natural compounds that can work on multiple anti-covid targets and designing the analogs were the most challenging.

What aspect of your work are you most excited about at the moment?
The sorted compound, gallocatechin, is present in Green tea, could be readily available, accessible, and affordable if further studies and proven clinically safe for use to prevent or treat COVID-19.

What is the next step? What work is planned?
We need to establish that the sorted lead works biologically, as hypothesized. We welcome potential collaborators and partners to further this up with relevant pre-clinical and clinical studies.

Identification of (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3-yl-3,4,5-trihydroxy benzoate as multiple inhibitors of SARS-CoV-2 targets; a systematic molecular modelling approach
Jubie Selvaraj, Shyam Sundar P, Logesh Rajan, Divakar Selvaraj, Dhanabal Palanisamy, Krishnan Namboori PK and Suresh Kumar Mohankumar
RSC Adv., 2021,11, 13051-13060
DOI: 10.1039/D1RA01603B, Paper

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We are very pleased to introduce Muhammad Munir Sajid, one of the corresponding authors of the paper ‘Construction of 1T-MoS₂ quantum dots-interspersed (Bi_1−xFe_x)VO₄ heterostructures for electron transport and photocatalytic properties‘, and his co-authors. Their article has been very well received and handpicked by our reviewers and handling editors as one of our HOT articles. Munir told us more about the work that went into this article and what they hopes 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

Dr. Muhammad Munir Sajid is currently working as a postdoc employee at School of Physics at Henan Normal University. He has obtained his PhD in Physics from Government College University (GCU), Faisalabad-Pakistan. His research interests includes; synthesis of composite nanoparticles & thin films synthesis via chemical methods for multifaceted applications i.e. Photocatalysis, bio-sensing, antimicrobial functions, and hydrogen storage applications.

Dr. Haifa Zhai is currently an associate professor in the School of Materials Science and Engineering at Henan Normal University, China. He received his PhD degree in Materials Physics and Chemistry at Nanjing University (NJU) in 2011, China and worked as a postdoctoral researcher in NJU from 2011 to 2013 and visiting scholar in Chemical Engineering at the Sungkyunkwan University (SKKU) from 2018 to 2019. His current research interests focus on sustainable energy and environmental science based on nanostructured functional materials.

Dr. Naveed Akhter Shad is currently working as PSA (Senior Researcher) at National Institute for Biotechnology and Genetic Engineering (NIBGE), Faisalabad-Pakistan. He has obtained his PhD in Physics from Government College University (GCU), Faisalabad-Pakistan. His research interests includes; synthesis of novel nanomaterials for multifarious applications i.e. Photocatalysis, Photo electrochemical, Electrochemical bio-sensing, HRP, super capacitors and Hydrogen storage features.

Dr. Muhammad Shafique completed his doctorate degree in Department of Medical Microbiology, University Medical Center Groningen (UMCG), Groningen, The Netherlands in 2013. After completing PhD, I am working as Assistant Professor in Department of Microbiology, Government College University Faisalabad, Pakistan. His research is focused on viral/bacterial diseases of humans like HCV, HBV, RSV & Measles as well as animals such as NDV and IBDV. The group is also working for development and evaluation of animal vaccines (poultry) by using novel techniques against Newcastle Disease virus.

Dr. Amir Muhammad Afzal is currently working as an Assistant Professor at Riphah International University, Lahore. He has obtained his PhD degree in Physics from Sejong University, Seoul, South Korea. Besides, he has also completed Postdoc from Kwangwoon University, Seoul, South Korea. His research interests includes TMDs based Nano devices such as FETs, photodetectors, Solar cells and sensors.

Dr. Yasir Javed did his PhD at Universite denis diderot-Paris 7, France. He is currently working as assistant professor in University of Agriculture Faisalabad, Pakistan. His research interests are synthesis of metal oxide nanomaterials for biomedical, sensing and photocatalysis applications.

Dr. Sadaf Bashir Khan is currently working as a postdoc researcher in Institute for Advanced Studies (IAS), China. She received her Ph.D. degree in Material Science and Engineering from Tsinghua University, Beijing, China. She has expertise in thin films fabrication and nanaparticles sysnthesis via PVd techniques and chemical methods. She did simulation and modeling of a single layer, bilayer, and multilayer or composite coatings and synthesizing nanoparticles according to photocatalytic and optoelectronic applications for solar cell applications and eliminating environmental pollution.

Prof. Nasir Amin is currently working as a Professor of Physics at Government College University Faisalabad-Pakistan. He had worked as Acting Vice Chancellor, Dean Faculty of Physical Sciences, Chairman Department of Physics and chaired various key administrative positions at Government College University Faisalabad. He had established state of the art laser spectroscopy lab at UAF and modern Nanomaterials Bio-sensing research centre & PLD lab at Government College University Faisalabad-Pakistan.

Prof. Zhengjun Zhang received his B.S., MS and Ph.D degrees in Materials Science and Engineering from Tsinghua University in 1991, 1993, and 1995, respectively. He is currently a Professor at School of Materials Science and Engineering in Tsinghua University. His major research interests are nanostructures and thin films fabrication and characterization, plasmonic nanostructures, chemical and biological sensors, nano-photocatalysts.

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 focus of the present study is to:

• Construct 1T-MoS₂@(Bi_1-xFe_x) VO₄ heterostructures through the sonication-assisted hydrothermal method and analyze its visible light-dependent photocatalytic activity.
• Besides this, the mechanism involved for the synthesis of heterostructures and optimum condition for photocatalytic degradation of crystal violet (CV) dye is explored and discussed thoroughly.

How big an impact could your results potentially have?
Semiconductor photocatalysts compounds have an array of emergent properties of interest to the materials science community. The outcomes of this study will contribute to synthesize stable, resistant and reusable catalyst to handle the industrial organic pollutant degradation in an economical, cost-effective and easy way. However; it would take some time to get mature for industrial applications.

Could you explain the motivation behind this study?
This study is part of a larger effort to understand and control the surface area and electron-hole pairs separation to enhance the photocatalytic activity, From the literature survey, Bismuth vanadate (BiVO₄) and Ferric Vanadate (FeVO₄) are potential candidates for light-driven photocatalysts due to narrowband gaps ranging from 2.0 to 2.72 eV due to their remarkable chemical stability, noble catalytic activity, minimal optical damage and commercial cost-effective availability Both BiVO₄ and FeVO₄ possess a suitable energy band in a visible light range indicating tremendous photocatalytic and electrochemical applications. It is also observed that in scheelite ABO₄ the B site was partially filled by substituted material. Taking the same idea in the monoclinic BiVO₄, Bi³⁺ is 8 coordinated with ionic radius 1.17 Å, and the ionic radius of 4-coordinated V⁵⁺ is 0.355 Å. FeVO₄ has two different crystal structures including triclinic (P-1) and orthorhombic (cm) symmetry respectively. The ionic radius of 8-coordinated Fe³⁺ is 0.78 Å. Reviewed literature has suggested that the heterostructures of BiVO₄-FeVO₄ would be useful in generating efficiency of electron-hole pair and thus enhancing the photocatalytic activity of (Bi_1-xFe_x) VO₄ heterostructures nano photocatalyst. Meanwhile, from a literature study, MoS₂ is very sensitive for photodetection, moreover large electronic conductivity, substitute for noble metals co-catalysts, the abundance of existence, cost-effectiveness. MoS₂ in cooperation with (Bi_1-xFex)VO₄ and enhanced the light absorption intensity range in the visible region of light. The small MoS₂ co-catalysts particles close intact with (Bi_1-xFex)VO₄ and generate a nanoporous structure that offering more active agent sites.

Inspired by these concepts, 1T-MoS₂ quantum dots-interspersed in (Bi_1-xFe_x)VO₄ hereafter 1T-MoS₂@(Bi_1-xFe_x)VO₄ heterostructures were prepared through sonication assisted hydrothermal method. The synthesized 1T-MoS₂@(Bi_1-xFe_x)VO₄ heterostructures exhibit excellent visible light-dependent photocatalytic activity. Photoluminance study revealed excellent controlled electron-hole transfer activity. The 1T-MoS₂@(Bi_0.40Fe_0.60)VO₄ heterostructures with 2.0 wt% of 1T-MoS₂ loading with mix phase exhibited optimal enhanced photocatalytic response, as well as good stability and reusability.

In your opinion, what are the key design considerations for your study?
The key design considerations were elaborated in the schematic figure below:

• Key design considerations of 1T-MoS₂ quantum dots-interspersed (Bi_1-xFe_x)VO₄ heterostructures
• Increment in the electron-hole separation mechanism
• To enhance catalyst surface area
• Control electron transport
• Heightened photocatalytic properties

Which part of the work towards this paper proved to be most challenging?
Optimum conditions prerequisite for the construction of 1T-MoS₂@(Bi_1-xFe_x) VO₄ by the dosage variation effect of 1T-MoS₂ on the photocatalytic activity of the photocatalysts were the most challenging task.

What aspect of your work are you most excited about at the moment?
We feel excited at two moments firstly, when we synthesize 1T-MoS₂@(Bi_1-xFe_x) VO₄ heterostructures appropriately and secondly when we practically and experimentally improve photocatalytic response which is ascribed due to the higher electron transfer from semiconductor to the MoS₂ surface and as a result, hinders the fast electron-hole recombination.

What is the next step? What work is planned?
In the future, we are planning to extend the current design using biocompatible polymers to fabricate and synthesize multifunctional bendable polymer-based nanocomposites thin films for sensing or energy storage application besides degradation of environmental pollutants.

Construction of 1T-MoS₂ quantum dots-interspersed (Bi_1−xFe_x)VO₄ heterostructures for electron transport and photocatalytic properties
Muhammad Munir Sajid, Haifa Zhai, Naveed Akhtar Shad, Muhammad Shafique, Amir Muhammad Afzal, Yasir Javed, Sadaf Bashir Khan, Nasir Amin and Zhengjun Zhang
RSC Adv., 2021,11, 13105-13118
DOI: 10.1039/D1RA00807B, Paper

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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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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

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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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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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We are very pleased to introduce Annamalai Senthil Kumar, Desika 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

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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

Submit 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.

Keep up to date with our latest HOT articles, Reviews, Collections & more by following us on Twitter. You can also keep informed by signing up to our E-Alerts.