Prof. Umesh Yadava is a distinguished academic and researcher currently serving as the Director of the Institute of Engineering and Technology and a Professor in the Department of Physics at Deen Dayal Upadhyaya Gorakhpur University, India. With a robust educational background, he earned his Ph.D. in Physics from DDU Gorakhpur University and CDRI, Lucknow, and completed a post-doctoral fellowship at the prestigious Albert Einstein College of Medicine in New York. His research interests encompass X-ray crystallography, molecular modeling, quantum mechanical calculations, and rational drug design, contributing significantly to the fields of physics and biophysics. Over his career, he has held various academic positions, including Associate Professor and Assistant Professor, and has supervised multiple Ph.D. candidates. Prof. Yadava has received several accolades, including the UGC Raman Fellowship and the DST Young Scientist Award, and has been actively involved in research projects funded by UGC and DST. He has published extensively, with 86 research articles in reputed international journals and authored several reference and textbook publications. A life member of various scientific associations, he has also delivered numerous invited talks at national and international conferences, showcasing his commitment to advancing scientific knowledge and education.
• X-RAY CRYSTALLOGRAPHY(small molecules as well as protein molecules)
• MOLECULAR MODELLING (Docking, QSAR, MD simulation and Fee energy estimations)
• QUANTUM MECHANICAL CALCULATIONS(ab-initio, semi-empirical and DFT, QM/MM)
• RATIONAL DRUG DESIGN
Computational Investigations of Natural Compounds as the Inhibitors of SARS-CoV-2 Main Protease (Mpro)
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.