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.

中文翻译：

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生物活性分子 2-[3-(4-Chlorophenyl)-5-(4-(propane-2-yl) phenyl-4, 5-二氢-1H-吡唑-1-基]-4-(4-甲氧基苯基)-1,3-噻唑

计算了占据和未占据的分子轨道，并从降低的密度梯度图中确定了 CPMPT 的非共价相互作用。已经分析了自然键轨道 (NBO) 中由超共轭相互作用引起的分子的稳定性。计算 Fukui 函数以获得与标题化合物的局部反应特性相关的信息。