Abstract
The 1-(3-nitro-phenyl)-5-phenyl-penta-2,4-dien-1-one(1NP5PP) molecule is subjected to detailed spectroscopic investigation by analyzing the spectra obtained by FT-IR and FT-Raman methods. The computational analysis were performed at DFT level using B3LYP/6-311++G(d,p) basis set. With the support of potential energy distribution (PED) the entire vibrational assignment was conducted. An FMO study reveals energy gap is small for the molecule. MEP surface shows that, highest electronegative around oxygen atom in ethylenic bridge and electropositive regions spreads through all the hydrogen atoms in the molecule. NBO, Nonlinear optical analysis and Fukui function studies were conducted for the present molecule. The electron distribution and reactive site on the surface of the molecule were analyzed using ELF and LOL analysis. In Molecular docking studies the interaction observed between MPRO and the 1NP5PP ligand shows the good degree of inhibition. The above-mentioned analogy reflects that 1NP5PP has adequate biological properties.
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