IN SILICO SCREENING OF EFAVIRENZ AND EFAVIRENZ NICOTINAMIDE COCRYSTAL FOR ITS ACTIVITY AGAINST HIV AND SARS COV-2

Abstract

Recently many antiviral agents are under screening for the management of COVID-19 caused by SARS CoV-2. The in silico screening provides the insights of drug – receptor binding and efficacy of molecule to treat the diseases. In this work, the efficacy of an antiviral agent efavirenz and efavirenz nicotinamide cocrystal (ENCOC) against the SARS CoV-2 was determined using in silico techniques using AutoDock PyRx. Interestingly EFV shows the binding affinity with both HIV and SARS CoV-2 whereas newly synthesized ENCOC have prominent binding affinity with HIV and leading protease inhibitor of SARS CoV-2. The screening results confirms the activity of EFV and ENCOC against HIV-1 and SARS CoV-2 and warrants in vivo study for estimation of activity against SARS CoV-2