Gp41 inhibitory activity prediction of theaflavin derivatives using ligand/structure-based virtual screening approaches.

•Theaflavin digallate, a potent HIV-1 inhibitor, was considered as a template for ligand- and structure-based virtual screening approaches.•In silico Lipinski’s Rule of Five and ADMET calculations, were performed to select the compounds with the best potential drug-like properties.•Molecular docking and molecular dynamic simulations were performed to select compounds with the best pharmacodynamic properties.•Some hits with possibly good anti-HIV activities and better pharmacokinetic properties than TF3 were identified.•The selected compounds have balanced hydophilicity and lipophilicity and probably better gastrointestinal and blood brain barrier absorption.