In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme. Issue 14 (22nd September 2021)

• Record Type: Journal Article
• Authors: Chatterjee, Shilpa; Maity, Arindam; Chowdhury, Suchana; Islam, Md Ataul; Muttinini, Ravi K.; Sen, Debanjan
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 39:Issue 14(2021)
• Page Start: 5290
• Page End: 5303
• Publication Date: 2021-09-22
• Subjects: COVID-19 -- cobicistat -- drug hits -- icatibant -- main protease enzyme -- nafarelin; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2020.1787228
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: The recent outbreak of the 2019 novel coronavirus disease (COVID-19) has been proved as a global threat. No particular drug or vaccine has not yet been discovered which may act specifically against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) and causes COVID-19. For this highly infectious virus, 3CL-like main protease (3CL pro ) plays a key role in the virus life cycle and can be considered as a pivotal drug target. Structure-based virtual screening of DrugBank database resulted in 20 hits against 3CL pro . 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