Quantum Chemical Calculation and in-Silico Α-Amylaze Inhibitory Prediction of <i>p</i>-Benzyloxy-based Prop-2-En-1-One
DOI:
https://doi.org/10.3329/jsr.v17i1.72586Abstract
A chalcone namely (E)-3-(4-(benzyloxy)phenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4BPMP) has prepared from 4-benzyloxy benzaldehyde and 4-methoxyacetphenone by microwave method and the yield has obtained as higher. The IR and NMR spectra are recorded, and from these spectra, the functionality and α and β-protons/carbons are observed including the carbonyl group. The computational calculations for the title compound were carried out using the density functional theory (DFT) method with B3LYP (Becke's three-parameter exchange functional with the Lee-Yang-Parr) hybrid functional and 6-311++G(d,p) basis set. The structural parameters like bond lengths, bond angles, and dihedral angles were obtained from the optimized molecular geometry and discussed. The quantum chemical calculations showed that the 4BPMP molecule has a non-planar structure and possesses C1 point group symmetry. The frontier molecular orbital, molecular electrostatic surface potential, and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Based on the results, the synthesized molecule possesses good chemical strength and kinetic stability. The hyperpolarizability is greater than urea and pointed as a good NLO (Non-Linear Optical) material. Further, the α-amylase inhibitory behavior has been studied by docking method of the title compound with respective enzyme (pdb id : 1hny) and the results are well docked.
Downloads
97
79
Downloads
Published
How to Cite
Issue
Section
License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
© Journal of Scientific Research
Articles published in the "Journal of Scientific Research" are Open Access articles under a Creative Commons Attribution-ShareAlike 4.0 International license (CC BY-SA 4.0). This license permits use, distribution and reproduction in any medium, provided the original work is properly cited and initial publication in this journal. In addition to that, users must provide a link to the license, indicate if changes are made and distribute using the same license as original if the original content has been remixed, transformed or built upon.