Identification of Papain-Like Protease inhibitors of SARS CoV-2 through HTVS, Molecular docking, MMGBSA and Molecular dynamics approach
Srikanth Jupudi, Kalirajan Rajagopal, Sankaranarayanan Murugesan, Banoth Karan Kumar, Kannan Raman, Gowramma Byran, Jayakuamar Chennaiah, Velayutham pillai Muthiah, Bharathi Dasan P, S. Sathianarayanan
Abstract
revealed that these complexes were stabilized with ligand binding forming interactions with Gly266, Asn267, Tyr268, Tyr273, Thr301 and Asp302, Lys157, Leu162, Asp164, Arg166, Glu167, Pro248 and Tyr264.
Topics & Concepts
ProteasesProteaseDocking (animal)PapainBiologySerine proteaseEnzymeBiochemistryVirologyComputational biologyChemistryNursingMedicineComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchMachine Learning in Bioinformatics