Abstract
In this study, the density functional theory was used to explore the spectral and electronic properties of the title molecule, as well as a molecular docking technique to evaluate its antifungal activity. The fundamental vibrations were assigned based on the calculated vibrational spectra. The maximum absorption peak in the UV-Visible spectra was detected at 238.165 nm and caused by electronic transitions from HOMO to LUMO+1. The calculated quantum chemical parameters indicated considerable chemical activity, such as a small band gap and high electrophilicity value. The title molecule has a high level of electrophile nature, as revealed by its high electrophilicity value (7.32 eV) and MEP analysis. The third -order NLO polarizability analysis demonstrated significant potential for NLO applications. NBO analysis was conducted to analyze a complete molecular description and intermolecular interactions resulting from hyper-conjugative interactions and charge delocalization of the molecule. The calculated physicochemical properties of Lipinski's rule revealed a favorable character of drug-likeness. The molecular docking study confirmed the strong inhibitory potential (-8.05 Kcal/Mol) for the title molecule against 14 alpha-demethylase, the main target enzyme for antifungal medications. In the reported protein-ligand interaction, the presence of a halogen bond with the bromine atom indicated the halogenated character of the studied molecule. These findings point to a high level of antifungal activity. (C) 2022 Elsevier B.V. All rights reserved.