Open AccessComputer-aided Evaluation of Anti-SARS-CoV-2 (3-chymotrypsin-like Protease and Transmembrane Protease Serine 2 Inhibitors) Activity of Cepharanthine: An In silico Approach
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/briac121.768780
Subject(s) - serine protease , in silico , protease , docking (animal) , proteases , transmembrane protein , biochemistry , serine , chemistry , tmprss2 , biology , enzyme , covid-19 , medicine , receptor , nursing , disease , pathology , infectious disease (medical specialty) , gene
3-chymotrypsin-like protease (3CLPRO) is found in severe acute respiratory syndrome coronavirus (SARS CoV)-2, and transmembrane protease serine 2 (TMPRSS-2) in humans, both of them have a role in viral attachment and proliferation. 3CLPRO and TMPRSS-2 are the most vital target for the discovery of an anti-corona virus. One efficient approach used to screen potential active compounds against specific target proteins, such as 3CLPRO and TMPRSS-2, is molecular docking. Cepharanthine (CEP) exhibits antiviral activity in SARS-CoV at 9.5 µg/mL IC50 level. This study aims to perform an in silico study on CEP against non-structural SARS-CoV-2 3CLPRO and host transmembrane protease serine 2 protein. Molecular docking studies were carried out using compounds against 3CLPRO and TMPRSS-2 proteins through Swiss model, Uniport, PROCHECK, Swiss PDB viewer, PyMol, and PyRx computerized software. CEP displayed strong binding interactions -8.5 and -7.4 Kcal/mol with the 3CLPRO, and TMPRSS-2 proteins. In all cases, CEP showed better binding affinities than FDA-approved anti-corona virus drug (Camostat mesylate, CAM) is currently underused in COVID-19. CEP may be one of the potentials leads to fighting against SARS-CoV-2. Further in vivo studies should be required to support the findings of this study.