Molecular docking and prediction of ADME properties of various bioactive compounds from Acacia nilotica against potentially active glycoprotein spikes of SARS-CoV-2 (Coronavirus)

AbstractThe global health crisis triggered by the COVID-19 pandemic, caused by the SARS-CoV-2 virus, continues to demand novel therapeutic interventions. Acacia nilotica is well known for antimicrobial, anti-plasmodial, antioxidant activity and are also used to treat human immunodeficiency virus, hepatitis virus and cancer. In this study, we demonstrate the potentially active compounds to act against SARS-CoV-2. The present research aimed to conduct in silico and ADME screening of identified compounds from Acacia nilotica to treat against corona virus. Molecular docking of bioactive compounds on targeted glycoprotein spikes was performed using Autodock 4.2.3. The physiochemical and ADME parameters are computed using Swiss ADME online program. The result corroborated that the compounds decane 3 7-dimethyl-, dihydrocitronellol, pelargonaldehyde, 6-dimethylamine, hexadecane, 1,3,4-eugenol, pentadecane, 2,4-dimethyl-butylphenol, megastigmatrienone, 3-oxo-. alpha.-ionol, myristic acid, neophytadiene, eicosane, palmitic acid, ethylester, isopropyl palmitate, 1,11-hexadecadiyne, cedrane-8,13-diol, linolenic acid, dotriacontane, palmitoyl chloride, (+)-lariciresinol and g-5-avenasterol were discovered to have pretty good drug likeliness and medicinal chemistry properties. Thus, the present research concludes that the bioactive compounds Acacia nilotica of may have contributed to act against SARS-CoV-2 and can also be further investigated for drugs or drug like candidates.