In silico screening of antiviral compounds from Moringa oleifera for inhibition of SARS-CoV-2 main protease

COVID-19 as per early April 2021, has globally exceeded 129 million cases and is the cause of about 2.8 million deaths. Since the illness is known to have a wide array of symptoms, in addition to its ability to spread rapidly through contact and the complexity involved in developing drugs, there is an immediate need to look into alternative treatment regimes. This study was intended to identify potential antiviral compounds from Moringa oleifera against the selected target main protease (M(pro)), which is vital for the survival of the virus. In silico molecular docking and dynamics was performed to determine a potential inhibitor against M(pro). Phytochemicals of Moringa olifera reported in literature were retrieved from public databases and employed for molecular docking studies against M(pro). PyRx software was used to perform docking analysis. Visualization of amino acid interactions between the ligand and target was performed using Maestro and Discovery studio visualizer to analyze the type of interactions. Compounds displaying high binding affinities were subjected for analysis of pharmacokinetic studies, later molecular dynamics (MD) and MM-PBSA studies was conducted over selected compounds using GROMACS. Rutin and Isorhamnetin-3-O-rutinoside, both flavonoids thoroughly studied for their medicinal properties showcased strong interactions and the highest binding affinity of −8.9 ​kcal/mol with the M(pro). The binding energy calculated employing MM-PBSA for Rutin and Isorhamnetin-3-O-rutinoside were −86.832 ​kJ/mol and −72.984 ​kJ/mol, respectively. The overall studies revealed that Rutin and Isorhamnetin-3-O-rutinoside are portenial in inhibiting the SARS-CoV-2 M(pro) and can be validated through in-vitro and in-vivo studies.