RSC Advances Blog

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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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

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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

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We are very pleased to introduce Junmin Li, corresponding author of the paper ‘Network pharmacology-based study of the mechanisms of action of anti-diabetic triterpenoids from Cyclocarya paliurus‘. Her article has been very well received and handpicked by our reviewers and handling editors as one of our October HOT articles. Junmin told us more about the work that went into this article and what she hopes to achieve in the future. You can find out more about the author and her article below and find more HOT articles in our online collection.

Meet the authors

Junmin Li was born in Linhai, Zhejiang Province, China in December, 1973. She mainly specialized in the study of evolutionary ecology, molecular ecology and the development of medicinal and edible plant resources. She is the director of Zhejiang Provincial Key Laboratory of Plant Evolutionary Ecology and Conservation, the person in charge of Plant Evolutionary Ecology Innovation Team of High Level in Provincial Colleges and Universities. She also holds an additional post as Vice Director of Biological Invasions Ecology in Ecological Society of China, a committee member of the Population Ecology in Ecological Society of China, Vice President of Botanical Society of Zhejiang Province.

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?
In this study, we applied the network pharmacological approach to investigate the main target proteins of Cyclocarya paliurus triterpenoids with anti-diabetes activity by constructing a target interaction network, and used molecular docking methods to validate the key findings.

At present, diabetes is treated with drugs, such as sulfonylureas, DPP-4 inhibitors and oralantidiabetic agents but many drugs have side effects. Therefore, it is urgent to find new, safe and effective early intervention medicinal compounds for diabetes. Cyclocarya paliurus, a recently confirmed new food resource, shows significant hypoglycemic and hypolipidemic effects in type II diabetes. By using network pharmacology, we can explore the mechanisms of action of Cyclocarya paliurus triterpenoids at the molecular level.

How big an impact could your results potentially have?
In our study, 7 triterpenoids, 15 target proteins, and 15 signaling pathways were found to play important roles in the therapeutic effects of Cyclocarya paliurus against diabetes. These results could provide the potential target compounds for researchers and predict the possible mechanisms.

Could you explain the motivation behind this study?
Diabetes is a complex illness requiring long-term therapy. Cyclocarya paliurus, a recently confirmed new food resource, shows significant hypoglycemic and hypolipidemic effects in type II diabetes. Triterpenoid saponins are considered as the effective medicinal components of Cyclocarya paliurus and are useful for the treatment of diabetes mellitus. However, little is known regarding their specific mechanism of actions. By using network pharmacological approach, we can explore the mechanisms of action of anti-diabetic triterpenoids from Cyclocarya paliurus.

In your opinion, what are the key design considerations for your study?
Our study focused on the correlation between Cyclocary paliurus triterpenoids and anti-diabetes activity. The key design is the network pharmacology analysis of the main target proteins of Cyclocarya paliurus triterpenoids and biological process and pathway enrichment analysis of the target proteins of the active ingredients of Cyclocarya paliurus.

Which part of the work towards this paper proved to be most challenging?
The biggest challenge is to collect isolated triterpenoids from Cyclocarya paliurus in the literature and analyze the mechanism of action of core targets in the treatment of diabetes. Both of these tasks require a lot of time and effort to read a large amount of literature. And we also added the triterpenoids isolated in our lab.

What aspect of your work are you most excited about at the moment?
Our results indicate that seven compounds show potential for the treatment of diabetes. These triterpene compounds were predicted to interact with PTGS2, VEGFA, CASP3, and other enzymes. These results provide valuable insights into the synergistic mechanism of action of natural medicines.

What is the next step? What work is planned?
The next work is doing in vivo or in vitro experiments to verify the effects of seven teriterpene compounds on target proteins and there effect of anti-diabetes. And we also want to dissect the biosynthetic pathway of the seven teriterpene compounds.

Network pharmacology-based study of the mechanisms of action of anti-diabetic triterpenoids from Cyclocarya paliurus
Zixin Lin, Yingpeng Tong, Na Li, Ziping Zhu and Junmin Li
RSC Adv., 2020,10, 37168-37181
DOI: 10.1039/D0RA06846B, Paper

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We are very pleased to introduce Karen Edler and Saffron Bryant, corresponding authors of the paper ‘Deep eutectic solvent in water pickering emulsions stabilised by cellulose nanofibrils‘. Their article has been very well received and handpicked by our reviewers and handling editors as one of our October HOT articles. Karen and Saffron 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

Prof Karen Edler is Professor of Soft Matter at the University of Bath and has a long standing interest in understanding how self-assembly and molecular scale interactions in solutions affect the properties of emulsions, gels, nano/microparticles and mesoporous materials.

Dr Saffron Bryant is currently a research fellow at RMIT University with a keen interest in using ionic liquids and deep eutectic solvents for practical-based applications.

Professor Karen Edler (left) and Dr Saffron Bryant (right)

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?
Deep eutectic solvents (DES) are relatively novel liquids which are made up of (normally) two molecules that are usually solid, but when they interact together become liquids, which can have tuneable properties depending on the two molecules you choose. This means they can be selected to dissolve a wide range of species (drugs, dyes, nutrients, metal species, polymers etc) without water, or toxic organic solvents and are currently finding applications in many fields from drug delivery to functional materials synthesis. Some researchers suggest DES could even form naturally inside plant cells to help them avoid freezing or drying out. Making use of them in Pickering emulsions is interesting as a potential component in cosmetics, therapeutics or foods, where they could help deliver poorly water soluble species and also, for instance, enhance penetration through the skin for topical anaesthetics. We have been working on functionalised cellulose nanofibrils in emulsions and gels as part of the consortium Gelenz, funded by the EPSRC alongside our partners in the Universities of Bristol, Manchester and UEA and colleagues in industry.

How big an impact could your results potentially have?
Pickering emulsions are interesting as they can be highly stable and do not require use of surfactants which can be irritants or toxic to aquatic life. Demonstrating the formation of Pickering emulsions using sustainable cellulose particles as a stabiliser for an emulsion, where the “oil” components are also bio-derived molecules, shows the potential of these systems in more sustainable, less environmentally harmful formulations which could be replacements for products people use in large quantities every day such as creams and lotions. This would have obvious benefits in reducing harm to our water systems and the environment.

Could you explain the motivation behind this study?
We are interested in finding more sustainable replacements for personal care formulations, and in making them more useful for a wider range of applications, so we wanted to scope the potential for using DES in cellulose nanofibril stabilised emulsions.

In your opinion, what are the key design considerations for your study?
The key parameters here are the aspect ratio of the cellulose particles, and their surface functionalisation, as well as choice of a suitable DES for encapsulation.

Which part of the work towards this paper proved to be most challenging?
The most challenging aspect of this work was identifying a suitable deep eutectic solvent that didn’t interact with the cellulose and disrupt the emulsion.

What aspect of your work are you most excited about at the moment?
We are most excited about the opportunity for extensive variations on this work using sustainably sourced components. For example, by using different hydrophobic deep eutectic solvents for different properties, or altering the properties of the cellulose stabiliser to give more functionality to the emulsion. The potential applications of these systems are endless.

What is the next step? What work is planned?
We are continuing to investigate environmentally friendly rheology modifiers and emulsifiers in a range of systems, and we are working to understand self-assembly and colloidal organisation in these novel deep eutectic solvents, to be able to predict how to choose components of these interesting liquids to achieve particular tasks eg dissolve a particular molecule, or mix (or not mix) in a complex solution with other species.

Deep eutectic solvent in water pickering emulsions stabilised by cellulose nanofibrils
Saffron J. Bryant, Marcelo A. da Silva, Kazi M. Zakir Hossain, Vincenzo Calabrese, Janet L. Scott and Karen J. Edler
RSC Adv., 2020,10, 37023-37027
DOI: 10.1039/D0RA07575B, Paper

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