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Updated: Jan 23, 2026

Plasma-Assisted Molecular Beam Epitaxy Growth of Mg3N2 and Zn3N2 Thin Films
Published on: May 11, 2019
Spectroscopic, chemical reactivity, molecular docking investigation and QSAR analyses of
P Ramesh1, M Lydia Caroline2, S Muthu3
1Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamil Nadu, India; Department of Physics, Govt. Thirumagal Mills College, Gudiyattam, 632602 Vellore, Tamil Nadu, India.
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.
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