Vol. 8, Special Issue 8, Part R (2024)

Abstract: Human organ epithelial cells have the transmembrane serine protease 2 (TMPRSS2) and angiotensin-converting enzyme 2 (ACE2) receptor proteins, which are important receptors for novel coronavirus (SARS-CoV-2) spike protein binding. The development of novel drugs is crucial and significant due to the high incidence of transmission and lack of specific medications for SARS-CoV-2. In the present alarming situation, natural products are safe and easily accessible for treating coronavirus-infected patients; thus, the rapid and cost-effective in vitro screening of these phytochemicals plays a significant role in virus new therapeutic. In the present study, twenty phytochemicals from the medicinally important plant Acacia nilotica were selected for a molecular docking analysis of the spike protein of SARS-CoV-2 (6VXX) with human receptor molecules such as ACE2 (6MOJ) and TMPRSS2 (7MEQ). Phytochemicals pharmacophore features (ADME) and molecular binding sites on the spike protein-bound structure with its receptor have been examined. Luteolin, apigenin, ellagic acid, epicatechin, gallic acid, and rhamnose are selected as competent natural components from Acacia nilotica to treat SARS-CoV-2. The result validated that, Acacia nilotica's anti-inflammatory, antiviral, and ACE2 inhibitory properties make the bound structures of ACE2/TMPRSS2 and spike protein unstable, hence can be used as a potential drug candidate for SARS-CoV-2.