Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of (2E)‑1‑(3‑bromo‑2‑thienyl)‑3‑(2,5‑dimethoxyphenyl)prop‑2‑en‑1‑one.

Abstract

Chalcone derivative of (2E)‑1‑(3‑bromo‑2‑thienyl)‑3‑(2,5‑dimethoxyphenyl) prop‑2‑en‑1‑one (BTD) molecule has been deliberated for spectroscopic properties experimentally and theoretically. The title compound was characterized by FT-IR, FT-Raman and UV-Vis analyses. The structural activity and vibrational wavenumbers were calculated by a DFT method. The Natural Bond Orbital (NBO) analysis which reveals the hyper conjugative interactions of the present molecule has been performed. Meanwhile, the Chemical reactivity of Condensed Fukui function, MEP and HOMO-LUMO energies of the molecule were also analyzed. Furthermore, Multiwfn 3.3.9 program has been utilized to study MEP and the electron excitation analysis. Docking studies which play a significant role in determining the endothelial nitric oxide synthase inhibition activity of the present compound have also been carried out to predict the binding energy and inhibition constant of the title compound. In addition, drug resemblance parameters have also considered by QSAR study in which the comparison of chemical parameters of chalcone drugs of title molecule has been done.