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. Objectives: 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. Methods: 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 the 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. Results: 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. Conclusion: Hence, Ocimum basilicum nutraceuticals could be effective therapeutic candidates for the treatment and prevention of COVID-19.