Molecular Docking, Spectroscopic, and Computational Studies of 2-{3-(4-Chlorophenyl)-5-[4-(Propan-2-yl) Phenyl]-4, 5-Dihydro-1H-Pyrazol-1-yl}-1, 3-Thiazol-4(5H)-One

FTIR and FT-Raman of the crystallized structure of 2-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl) phenyl]-4, 5-dihydro-1H-pyrazol-1-yl}-1, 3-thiazol-4(5H)-one has been recorded and vibrational contour of the compound was investigated with the succor of density functional theory. Based on the calculated frequencies, the vibrational assignments are found to be good with experimental spectra. The complete vibrational assignments are executed by potential energy distributions (PED) of the vibrational modes. The ground state molecular structure of the compound has been scrutinized by hybrid functional B3LYP with 6-31 G/6-311G basis sets. Molecular geometrical parameters such as bond length, bond angles were calculated with the same method. The energy bandgap of the title molecule was found using HOMO and LUMO calculations. It is evident that the negative charge covers the C = O group and the positive region covers the phenyl rings. Noncovalent interactions like Van der Waals and hydrogen interactions were described from electron delocalization function and these interactions in the title molecule has carried out from reduced density gradient using Multiwfn. Further extended our study to find the eminent hydrophobicity of the compound, binding ability with protein Parathyroid hormone secretion stimulant and neuropeptide protein 1HFF, 3FFD, 3C4M, and 2E7A was predicted through molecular docking analysis and that have good biological activities.

Automated summary

In this study, the crystallized structure and vibrational characteristics of a chlorinated compound were investigated using spectroscopy and computational simulations. The calculated vibrational frequencies were found to be in good agreement with experimental results, and the complete vibrational assignments were obtained through potential energy distributions. Furthermore, molecular docking analysis predicted the binding ability of the compound with proteins, indicating promising biological activities.