Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study
Sathya Bangaru, Govindammal Madhu, M. Srinivasan, Prasath Manivannan
Abstract
value of 35.62 and 63.50 μM respectively. When experimental data are compared to the predicted geometrical parameters and vibrational assignments (FT-IR and FT-Raman), the findings indicated a strong correlation. The absorption bands of π→π∗ transitions are revealed through UV-Vis electronic properties; this confirms that the IRPG molecule shows strong bands. Through NBO and HOMO-LUMO analysis, the kinetic stability and chemical reactivity of the IRPG molecule were investigated. By using an MEP map, the IRPG's electrophilic and nucleophilic site selectivity was assessed. In a molecular docking investigation, the IRPG molecule shows a stronger inhibition constant and binding affinity for the H1N1 and H3N2 influenza virus. The IRPG molecule thus reveals good biological actions in nature and can be used as a potential therapeutic drug candidate for H1N1 and H3N2 virus A influenza.