Open AccessA New Proposed Mechanism of some Known Drugs Targeting the SARS-CoV-2 Spike Glycoprotein Using Molecular Docking
Publication year - 2021
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac115.1275012760
Subject(s) - docking (animal) , coronavirus , chemistry , covid-19 , hydroxychloroquine , biophysics , plasma protein binding , binding site , stereochemistry , computational biology , biochemistry , biology , medicine , nursing , disease , pathology , infectious disease (medical specialty)
COVID-19 is caused by the novel enveloped beta-coronavirus with a genomic RNA closely related to severe acute respiratory syndrome-corona virus (SARS-CoV) and is named coronavirus 2 (SARS-CoV-2). In this study, six synthetic drugs were specifically docked against the RBD. Most of the six compounds were observed to fit nicely with specific noncovalent interactions. Oseltamivir was found to be the most strongly interacting with the RBD, exhibiting high values of full fitness and low free energy of binding. It formed multiple noncovalent bonds in the region of the active site. Hydroxychloroquine also demonstrated high binding affinity in the solvent accessibility state and fit nicely into the S-protein's active pocket. The results revealed that these compounds could be potent inhibitors of S-protein that could, to some extent, block its interaction with ACE-2. It is obvious from the 3D structure of SARS-CoV-2 spike protein was changed with the interaction of different drugs, which led to the unsuitability to bind ACE2 receptor. Hence, laboratory studies elucidating the action of these compounds on SARS-CoV-2 are warranted for clinical assessments. Chloroquine, hydroxychloroquine, and oseltamivir interacted well with the receptor-binding domain of S-protein via noncovalent interactions and were recommended as excellent candidates for COVID-19.