Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N′-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide

Density functional theory (DFT) approach has become the most cost-effective way to study the molecular structure and has found wide applications related to vibrational spectral biological systems. In this work, we present an integrated experimental and theoretical study of the molecular structure and FT-IR, FT-Raman, NMR spectra of the title compound. A good correlation is shown between experimental and calculated bond lengths and bond angles and vibrational frequencies. The optimized geometric parameters are compared with experimental values of the title compound. The stabilization energy E (2) and Hyper conjugative have been calculated using NBO analysis. The local reactivity descriptors such as Fukui functions (f(k)(+), f(k)(-)) analyses are performed to determine the reactive sites within molecule. Nonlinear optical effects (NLO) and hyperpolarizability calculations are also calculated. The molecular electrostatic potential (MEP) and the HOMO and LUMO analysis is used to determine the active site of the molecule. In this computational investigation, we also performed bioactivity and drug likeness parameters calculations for the title compound to design a new molecule have a good pharmacological profile, this study will provide the lead information. Molecular docking was carried out with different proteins using the Auto dock method show that the molecule has inhibitory activity against these receptor. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study presented an integrated experimental and theoretical investigation on the molecular structure and FT-IR, FT-Raman, NMR spectra of the title compound using Density Functional Theory (DFT) approach. The correlation between experimental and calculated data was satisfactory, with additional calculations on stabilization energy, Hyperconjugation, and reactive sites within the molecule. Nonlinear optical effects, hyperpolarizability, molecular docking activities, and bioactivity parameters were also analyzed to design a new molecule with good pharmacological profile.