Title : Structure based investigation of natural compounds as SARS-CoV-2 Mpro antagonists
Abstract:
The time when the pandemic caused by SARS-CoV-2 was first reported from Wuhan, China, there has been a heave in scientific research to find a permanent cure for this disease. SARS-CoV-2 Mpro, a crucial enzyme in the viral pathogenesis, is documented as a potential therapeutic target. The identification of natural compounds as antagonist against SARS-CoV-2 has been recommended as the fast and effective alternative for the drug development. Screening NP-lib database, top ranked compounds namely, 2,3-Dihydroamentoflavone, Podocarpusflavon-B, Rutin and Quercimeritrin 6”-O-L-arabinopyranoside were subjected to geometry optimization, XP GLIDE docking, ADME/T, combinatorial MD simulations and hybrid QM/MM investigations. Persuasively, composed results indicated the potent compounds for drug likeness and strong binding affinity with the catalytic pocket of SARS-CoV-2 Mpro, supporting potential inhibitors of main protease that can be exploited in drug development to combat SARS-CoV-2 infection.
Biography:
Prof. Umesh Yadava is a Professor of Physics at Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India, with over two decades of teaching and research experience. He earned his B.Sc. (1997) and M.Sc. (1999) in Physics from DDU-Gorakhpur University and completed his Ph.D. in 2010 on crystallographic and theoretical studies of biologically significant aromatic compounds. He has held positions as Lecturer, Reader, Associate Professor, and became Professor in 2016. Prof. Yadava also served as a Post-Doctoral Researcher at Albert Einstein College of Medicine, New York (2014–2015). His research integrates X-ray crystallography, molecular modeling, DFT, molecular docking, QM/MM, and molecular dynamics, with applications in biomolecular structure, ligand interactions, and drug design. He has received the DST Young Scientist Award (2010) and the INSA-IAS-NASI Summer Research Fellowship (2011) and International travel award by CSIR, New Delhi. Prof. Yadava has published about 100 research papers in internationally reputed journals widely in structural biology, computational chemistry, and biophysics, contributing to interdisciplinary research and mentoring.
