Computational study and quantum – chemical investigation on bambuterol hydrochloride compound drug: ADFT approach

Abstract The main objective of the study is to provide deep knowledge of structural and reactivity features of bambuterol hydrochloride (BB.HCl) drug compound. Theoretical calculations are done by the density functional theory (DFT) method with RB3LYP/6–31 + G (d) level and basis set. The computational study by DFT was used to explore HOMO –LUMO energies, global reactivity parameters, NLO using the aforementioned level of theory and basis set. The nature of the hydrogen and halogen bonding interactions was analyzed by NBO, AIM, and RDG analysis. Electron localization function (ELF) analysis provides new insight into the chemical bonding of bambuterol hydrochloride. The pharmaceutical potential of the drug has been considered by molecular docking procedure.