Potential energy surface, effect of solvents in molecular level, experimental spectra (FTIR, Raman, UV–visible & NMR), electronic, and dynamics simulation of isobavachalcone –Anti tuberculosis agent

Abstract

The spectroscopic characteristics, molecular structure, and biological characteristics of the Isobavachalcone (IBC) structure have been studied using computational techniques utilizing the usual B3LYP/6-311++G (d,p). PED (Potential Energy Distribution) is used throughout process of assigning the fundamental wave-numbers of IBC. In this work, we have reported the correlation between experimental and computed examination of molecular configuration, FT:IR & Raman, UV–Visible absorption, and NMR (Nuclear Magnetic Resonance) spectrum of the title compound. Potential energy scan (PES) analysis of IBC was enhanced in the initial stage with same basis set. FMO (Frontier Molecular Orbital), MEP (Molecular Electrostatic Potential), local reactivity and quantum chemical descriptors has also been analyzed. Furthermore, drug-likeness and ADMET predictions of the present ligand shows good pharmacological activity. ELF (Electron Localised Function), LOL (Localised Orbital Locator) and RDG (Reduced Density Function) enacted for both the gas and solvents phases. A docking simulation performed with the 2FUM receptor using the Auto Dock software showed that the IBC compound has inhibitory activity against Mycobacterium tuberculosis disease. All our results suggest that the IBC molecule could have a great effect in the treatment of tuberculosis disease. MD simulations been executed over 100 ns to predict the RMSD, RMSF, and the radius-of gyration analyses.