In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme
Shilpa Chatterjee, Arindam Maity, Suchana Chowdhury, Md Ataul Islam, Ravi K. Muttinini, Debanjan Sen
Abstract
. Atomistic 100 ns molecular dynamics of five top hits and binding energy calculation analyses were performed for main protease-hit complexes. Among the top five hits, Nafarelin and Icatibant affirmed the binding energy (g_MMPBSA) of -712.94 kJ/mol and -851.74 kJ/mol, respectively. Based on binding energy and stability of protein-ligand complex; the present work reports these two drug-like hits against SARS-CoV-2 main protease.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
In silicoCoronavirusProteaseComputational biologyIdentification (biology)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)EnzymeBiologyCoronavirus disease 2019 (COVID-19)VirologyChemistryBiochemistryMedicineGeneInfectious disease (medical specialty)DiseaseBotanyPathologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchvaccines and immunoinformatics approaches