Abstract

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.

摘要

2- {3-（4-氯苯基）-5- [4-（丙-2-基）苯基] -4，5-二氢-1H-吡唑-1-基}的晶体结构的FTIR和FT-拉曼光谱记录了-1，3-thiazol-4（5H）-1，并利用密度泛函理论研究了该化合物的振动轮廓。根据计算出的频率，发现振动频谱与实验光谱比较吻合。完整的振动分配由振动模式的势能分布（PED）执行。该化合物的基态分子结构已通过具有6-31 G / 6-311G基组的杂合功能性B3LYP进行了研究。用相同的方法计算分子几何参数，如键长，键角。使用HOMO和LUMO计算发现标题分子的能带隙。显然，负电荷覆盖C = O基团，而正区域覆盖苯环。从电子离域功能描述了非共价相互作用，例如范德华相互作用和氢相互作用，并且使用Multiwfn通过降低的密度梯度实现了标题分子中的这些相互作用。通过分子对接分析预测了该化合物的显着疏水性，与蛋白甲状旁腺激素分泌刺激剂和神经肽蛋白1HFF，3FFD，3C4M和2E7A的结合能力，它们具有良好的生物学活性。从电子离域功能描述了非共价相互作用，例如范德华相互作用和氢相互作用，并且使用Multiwfn通过降低的密度梯度实现了标题分子中的这些相互作用。通过分子对接分析预测了该化合物的显着疏水性，与蛋白甲状旁腺激素分泌刺激剂和神经肽蛋白1HFF，3FFD，3C4M和2E7A的结合能力，它们具有良好的生物学活性。从电子离域功能描述了非共价相互作用，例如范德华相互作用和氢相互作用，并且使用Multiwfn通过降低的密度梯度实现了标题分子中的这些相互作用。通过分子对接分析预测了该化合物的显着疏水性，与蛋白甲状旁腺激素分泌刺激剂和神经肽蛋白1HFF，3FFD，3C4M和2E7A的结合能力，它们具有良好的生物学活性。