A. Viji, B. Revathi, V. Balachandran
Nov 6, 2020
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Chemical Data Collections
Abstract
Abstract In the present work, the characterization of 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazol(CPMPT) was undertaken. The title molecule was analyzed by a quantum chemical method and vibrational spectral techniques. The FT-IR (4000-450 cm−1) and FT-Raman (4000-0 cm−1) spectra were recorded in the solid phase. The biological applications of CPMPT were screened for its biological functions like antimicrobial activity and it was found to exhibit antifungal and antibacterial effects. To study the biological activity of this compound, molecular docking was done to identify the hydrogen bonds and binding energy with different proteins. The occupied and unoccupied molecular orbitals were calculated and the non-covalent interactions of CPMPT were identified from a reduced density gradient graph. The natural bond orbital (NBO) has been analyzed for the stability of the molecule arising from the hyper-conjugative interaction. The Fukui functions were calculated to obtain the information associated with the local reactivity properties of the title compound.