PDB ID: 2vsm the glycoprotein of Nipah virus take a vital role in viral attachment to take entry into host cells, making them most desired pin points for antiviral drug development.In this study, an integrated in silico approach was created for evaluation purposes for the antiviral potential of selected secondary metabolites (phytochemicals) from the seeds of Terminalia chebula, namely -sitosterol, linoleic acid, oleic acid, and palmitic acid.Molecular docking of receptor and ligand, analysis was taken to investigate binding interactions with the 2vsm and ligand using SwissDock , followed by druggabilty (ADME) assessment using SwissADME and toxicity prediction done by using ProTox-3.0.Docking results showed that all compounds were stable binding within the active binding site.-sitosterol exhibits the highest binding affinity for its rigid sterol chemical structure.However, in ADME analysis showed that -sitosterol has multiple drug-likeness violations, poor gastrointestinal absorption, low solubility, and In contrast, oleic and palmitic acids exhibited favorable druggabilty profiles, they have high gastrointestinal absorption with acceptable bioavailability, while linoleic acid showed moderate performance followed by limitations in flexibility and solubility.In toxicity predictions revealed that none of the compounds are mutagenic or carcinogenic, although -sitosterol displayed neurotoxicity and immunotoxicity, whereas fatty acids showed relatively safer profiles.Overall, oleic acid had a profile of the most promising candidate, exhibited a balanced image of binding affinity, druggabilty, and less toxicity.These study marked up the fatty acid based phytochemicals established as potential compounds for the development of antiviral agents targeting glycoprotein (2bsm).Further experimental validation is warranted to confirm these computational insights.
Gupta et al. (Thu,) studied this question.