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DFT Investigation, Chemical Reactivity Identification and Molecular Docking of 2(E)˗1˗(3˗bromothiophene˗2˗yl)˗3˗(furan˗2˗yl)prop˗2˗en˗1˗one

Abstract

Chalcone derivative of 2(E)˗1˗(3˗bromothiophene˗2˗yl)˗3˗(furan˗2˗yl)prop˗2˗en˗1˗one (BTF) molecule was probed by quantum chemistry method with the Gaussian 09W software package. The infrared and Raman spectra were computed by DFT method under the B3LYP level of theory and the potential energy distribution (PED) was predicted for detailed vibrational assignments. The electronic properties were analyzed using UV˗Vis absorption spectra within the range of 200-600 nm. In addition, EHOMO energy (–6.367 eV), ELUMO energy (–2.705 eV), the energy difference (3.662 eV), softness (0.546 eV) and electrophilicity index (5.618 eV) were determined to understand the reactivity, stability and biological potency of the BTF molecule. Molecular electrostatic potential (MEP) was accounted for the identification of reactive sites. The intra molecular interactions and charge delocalization of the compound were examined using natural bond orbital (NBO) analysis. Non-linear optical features were demonstrated from the first order hyperpolarizability. Based on the above results the BTF compound was investigated for further biological investigation. The BTF compound was screened for their in vitro antifungal activity in Sabouraud Dextrose Agar Medium (SDA) and which shows moderate antifungal activity. In vitro Anti˗inflammatory activity was evaluated using Bovine Serum Albumin (BSA) protein denaturation assay at different concentrations. A molecular docking was performed to investigate the interactions between ligand (BTF) and the Arachidonate 5-lipoxygenase (ALOX-5) protein.

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