Spectroscopic 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

N. Shanmugapriya1,, K. Vanasundari1,, V. Balachandran1,*,, B. Revathi1,, C. Sivakumar1, and A. Viji2,

1Centre for Research, Department of Physics, Arignar Anna Government Arts College (Affiliated to Bharathidasan University), Tiruchirappalli, Musiri-621211, India

2KongunaduCollege of Engineering and Technology (Autonomous), Thottiam, Tiruchirappalli-621215, India

*Corresponding author: E-mail: brsbala@rediffmail.com

Abstract

A comprehensive investigation of the molecular structure, electronic properties and vibrational spectra of 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 have been studied. Many natural and/or synthetic compounds contain, thiazole which are attractive compounds found in the building of numerous natural products and certain pharmaceutical agents. To understand the molecular-orbital interaction and structural investigation of the title compound, the density functional theory (DFT) calculation has been carried out using B3LYP/6-31G and 6-311G basis sets combination. The experimental FT-IR, FT-Raman spectral data along with theoretical quantum chemical calculation were investigated. For potential energy distributions (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 unoccupied molecular orbital (LUMO) energies, molecular electrostatic potential (MEP) and natural bond orbital (NBO) were applied to describe the chemical reactivity.The electron density interactions distributed in 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 the reduced density gradient (RDG). Finally, the molecular docking studies of the title compound for potent Pim-1 kinase cancer PDB ID: 3A99, 1GJ8, 1XQZ was investigated using theAuto Dock program.

Keywords

Thiazole, DFT, Atom in molecule, Reduced density gradient, Electron localization function, Pim kinase inhibitor.

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