Spectroscopic, Hirshfeld surface, charge transfer excitation, condensed Fukui function and molecular docking investigations of 1-(3-Bromo-2-thienyl)-3-(4-butoxyphenyl)‑prop-2-en-1-one

Abstract

Abstract The heterocyclic derivative of 1-(3-Bromo-2-thienyl)-3-(4-butoxyphenyl)‑prop-2-en-1-one (3B2T4B) has been synthesized by dissolving 2-Acetyl-3-bromothiophene in methanol and mixing with 4-butoxybenzaldehyde. Spectroscopic investigations have been performed experimentally and theoretically to obtain FT-IR and FT-Raman vibrational spectra. The theoretical vibrational studies were performed by the DFT technique. The UV–Vis absorption spectrum calculates the band gap energy (ΔE = 3.645 eV), maximum oscillator strength (f = 0.906 a.u), and λ max values (340.09 nm) using TD-DFT method. The stability of the molecule has been analyzed by hyper-conjugative and charge delocalization using NBO analysis. Furthermore, Condensed Fukui functions, MEP, HOMO-LUMO and Hirshfeld surface were calculated that explain the integral of overlapping of hole-electron distributions and chemical reactivity of the title molecule. Molecular docking studies suggest that the compound may exhibit inhibitory activity against Interleukin 1 antagonist inhibitor of proteins 1ILR & 1IRA that have minimum binding energy as −4.96 and −6.08 kcal/mol.