Exploring Flexibility, Intermolecular Interactions and Admet Profiles of Anti-Influenza Agent Isorhapontigenin: A Quantum Chemical and Molecular Docking Study

Abstract

Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2 subtypes which belong to influenza A virus; reported with IC50 value of 35.62 and 63.50 μM respectively.The computed geometrical parameters and vibrational assignments (FT-IR and FT-Raman) are compared with experimental results, these results exhibits good correlation with each other. UV-Vis electronic property reveals that the absorption bands of π→π* transitions, this authorizes that the bands are very strong in the IRPG molecule. The kinetic stability and chemical reactivity of the IRPG molecule was probed through NBO and HOMO-LUMO analysis. Electrophilic and nucleophilic site selectivity of IRPG was explored through MEP map and Fukui function. In molecular docking analysis, the IRPG molecule exhibits the better inhibition constant and binding affinity for H1N1 and H3N2 influenza virus. As a result, the IRPG molecule exposes virtuous biological deeds in nature and it can be performed as a prospective drug candidate for H1N1 and H3N2 viral A influenza.