Open AccessSpectroscopic Identification, Structural Features and Molecular Docking Studies on 5-(4-Propoxybenzylidene)-2-[3-(4-chlorophenyl)-5-[4(propan-2-yl) phenyl-4,5-dihydro- 1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one using Pim-1 Kinase Cancer Protein
Author(s) -
N. Shanmugapriya,
K. Vanasundari,
V. Balachandran,
B. Revathi,
Chinnaiah Sivakumar,
A. Viji
Publication year - 2022
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2022.23565
Subject(s) - natural bond orbital , chemistry , homo/lumo , density functional theory , fukui function , computational chemistry , molecular orbital , molecule , thiazole , molecular geometry , electron density , electron localization function , docking (animal) , crystallography , stereochemistry , electron , organic chemistry , electrophile , physics , medicine , nursing , quantum mechanics , catalysis
A comprehensive investigation of the molecular structure, electronic properties and vibrational spectraof 5-(4-propoxybenzylidene)-2-[3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1Hpyrazol-1-yl]-1,3-thiazol-4(5H)-one have been studied. Many natural and/or synthetic compoundscontain, thiazole which are attractive compounds found in the building of numerous natural productsand certain pharmaceutical agents. To understand the molecular-orbital interaction and structuralinvestigation of the title compound, the density functional theory (DFT) calculation has been carriedout using B3LYP/6-31G and 6-311G basis sets combination. The experimental FT-IR, FT-Raman spectraldata along with theoretical quantum chemical calculation were investigated. For potential energydistributions (PED) analysis, the VEDA 4 program is utilized to do comparative frequency assignments.With the optimized structures, the highest occupied molecular orbital (HOMO), the lowest unoccupiedmolecular orbital (LUMO) energies, molecular electrostatic potential (MEP) and natural bond orbital(NBO) were applied to describe the chemical reactivity.The electron density interactions distributedin space, which exist within these compounds are analyzed by different topological methods namely,atom in molecule (AIM), localized orbital locator (LOL), electron localization function (ELF) and thereduced density gradient (RDG). Finally, the molecular docking studies of the title compound forpotent Pim-1 kinase cancer PDB ID: 3A99, 1GJ8, 1XQZ was investigated using theAuto Dock program