Biological and Medicinal Chemistry

Computer-Aided Drug Designing of Ocimum Basilicum Compounds as Therapeutic Agents Against RdRp of SARS-CoV2

Abstract

The prevailing situation of the world is challenging due to COVID-19 pandemic that is caused by SARS-CoV2. To combat with this emerging pandemic by reducing disease severity and infection, the need of hour is to develop an effective vaccine and antiviral candidates as therapeutic agents against SARS-CoV2. This study was developed for the identification of potential anti-viral agents, from Ocimum basilicum against RdRp of SARS-CoV2. In this concern, nevadensin, ursolic acid, β-Sesquiphellandren, apigenin, nerolidol, nonyl acetate and geranyl acetate were screened out of fifty-seven compounds from Ocimum basilicum based on their best docking scores. The docking results were also compared with already clinically used drugs (Remdesivir and Ribavirin) against RdRp of SARS-CoV2. Molecular docking was performed using MOE software. The ADMET analysis and drug likeliness were also performed for all screened compounds by using admetSAR, pkCSM and SwissADME. Cumulatively, the optimum binding energies of screened compounds indicated their potential for drug development against SARS-CoV2. It appears promising that nevadensin exhibited a good docking score and high binding affinity towards RdRp of SARS-CoV2. Therefore, it may represent the potential to inhibit COVID-19. Hence, Ocimum basilicum nutraceuticals could be effective therapeutic candidates for the treatment and prevention of COVID-19.

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