Abstract Single crystal XRD of 1,2-dihydro-1-phenyl-2,3-di methyl-4-[2’,4’-pentanedione- 3’-hydrazono] pyrazol-5-one (DPPH) is reported. It was characterized using quantum mechanical calculations for geometry and spectroscopic analysis. Frontier orbital energies are used to predict the energy properties and model the possible charge transfer within molecule. Frontier molecular Orbital (FMO) analysis indicates chemical reactivity and bioactivity. The molecular electrostatic potential (MEP) surface reveals the various reactive surfaces which is very important in deciding various biological activities. Docking was performed to examine binding areas of chemical compounds. Bioactivity scores indicate that the ligand's pharmacokinetic and pharmacological properties are sufficient which leads to potential drug agents being considered. The findings of the present study obtained theoretical wavenumbers were completely consistent with the results of experiments. Further molecular dynamics (MD) simulation is done to identify stable situation. Moreover, the molecular docking analysis proves that DPPH can act as potential inhibitors and paves the way for developing effective drugs.

中文翻译：

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腙衍生物的结构 (SC-XRD)、光谱、DFT、MD 研究和分子对接研究

摘要 报道了 1,2-dihydro-1-phenyl-2,3-dimethyl-4-[2',4'-pentanedione-3'-hydrazono] pyrazol-5-one (DPPH) 的单晶 XRD。它的特点是使用量子力学计算进行几何和光谱分析。前沿轨道能量用于预测能量特性并模拟分子内可能的电荷转移。前沿分子轨道 (FMO) 分析表明化学反应性和生物活性。分子静电势 (MEP) 表面揭示了各种反应表面，这对决定各种生物活动非常重要。进行对接以检查化合物的结合区域。生物活性评分表明配体的药代动力学和药理学特性是足够的，这导致考虑潜在的药物制剂。本研究所得的理论波数与实验结果完全一致。进行进一步的分子动力学 (MD) 模拟以确定稳定情况。此外，分子对接分析证明DPPH可以作为潜在的抑制剂，为开发有效药物铺平道路。