In silico prediction of potential inhibitors for the M2 protein of Influenza A virus using molecular docking studies.

Influenza A virus is a major player in the spread of global epidemics, causing millions of deaths globally due to seasonal sickness and respiratory disorders. Only M2 H+ ion channel blockers (amantadine and rimantadine) and neuraminidase inhibitors (NAI) (oseltamivir and zanamivir) are currently utilised to treat influenza A infection. Furthermore, the rise of drug-resistant variant has highlighted the need for novel antiviral medications to supplement or replace existing treatments. The M2 protein, is a minor component in virions but plays an essential role in the viral life cycle. With the aid of the computational approach in biology, using in-silico techniques, the evaluation of drug-likeness, molecular properties, and bioactivity of the identified 8 phytocompounds (Pseudo beta colubrine, Withaferin, Shinjulactone D, 5-Dehydrouzarigenin, Cinchonidine, Corylidin, Amarolide, Deoxyartemisinin) was carried out using Swiss ADME, while Protox-II server were used to identify its toxicity. The in silico molecular docking of the phytochemical ligands with the M2 protein motif was carried out using AutoDock (Vina), which evaluated the binding affinity for further selection of the most compatible and pharmacologically significant ligand. All the potent ligands could be considered as lead molecules based on their pharmacokinetic and drug likeness properties