Title: Natural molecules are plausible therapeutic leads to the major protein targets of SARS- CoV-2: Insights from computational modelling and molecular dynamic simulation studies

Abstract:

While significant efforts are in progress for developing drugs and vaccines against COVID-19, limited therapeutic agents are available to curtail this ever-witnessed pandemic. Thus, it is essential to screen novel therapeutic interventions in which structure-based drug discovery and high throughput screening of potential lead molecules paves significant insights. This study focused to predict the binding potential and interaction mechanisms of some natural molecules to the selected putative molecular targets of SARS-CoV-2 by molecular modeling, molecular docking and dynamic simulation studies. One the basis of database search and functional role in COVID-19, fourteen prospective targets were screened and the native structures of three targets that lack experimentally solved structures were computationally modeled and validated. The drug-likeliness, adsorption, distribution, metabolism and excretion (ADME) and toxicity features of selected natural compounds were computationally assessed.

Biography:

Sinosh Skariyachan, is working as Assistant Professor in the Department of Microbiology, St. Pius X College Rajapuram, Kasaragod, Kerala, India. He has pursued his post graduations in Microbiology (M. Sc) and Bioinformatics (M. Sc) and obtained his Ph. D in Biotechnology. He has sixteen years of experience in teaching and research. His key research domains are Computational Biology & Bioinformatics, Molecular Modeling and Computational Drug Designing, Chemoinformatics, Genomics and Proteomics and Medical Microbiology and infectious diseases. He is the member of 17 National and International scientific and professional societies. He has authored 56 International papers, 76 conferences proceedings, one text book and 8 invited book chapters. He has received several awards and travel grants for his research. He is the associate editor of Computers in Biology and Medicine (Elsevier) and serves as editorial board member for six international journals and reviewer for more than hundred plus international journals published by reputed publishers. He has received grants from various funding agencies and honored as plenary speaker in various National and International conferences and symposiums.