Abstract In this present work, the newly synthesized compound E)-N’-(5-bromo-2-hydroxybenzylidene)isonicotinohydrazide (2) has been synthesized and characterized by IR, 1H &13C NMR, ESI-MS and single crystal X-ray diffraction analysis using experimental and theoretical methods. The molecular geometry, vibrational frequencies, frontier molecular orbital (HOMO-LUMO) energies and thermodynamic properties of the title molecule were explored using Density Functional Theory (DFT) calculation via B3LYP method with 6–31++G (d,p) basis set. Moreover, Hirshfeld and Molecular electrostatic potential (MEP) surfaces analyses were investigated. In addition, the title compound was evaluated for their in vitro antidiabetic activity against α-glucosidase and α-amylase enzymes. Finally, Molecular docking studies were performed between the title ligand and 1CLV/2ZE0 enzymes. Docking calculations showed that the 2-2ZE0 complex is more stable than 2-1CLV complex, since it has the best inhibitory impact whose their total energy score equal to −108.68 kcal/mol. Docking results reveal that the main interaction forces are H-bond and van der Waals interactions.

中文翻译：

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(E)-N'-(5-bromo-2-hydroxybenzylidene)isonicotinohydrazide的合成、晶体结构、hirshfeld表面分析、DFT计算、抗糖尿病活性和分子对接研究

摘要 在目前的工作中，新合成的化合物 E)-N'-(5-溴-2-羟基亚苄基)异烟酰肼 (2) 已被合成并通过 IR、1H 和 13C NMR、ESI-MS 和单晶 X 射线表征。使用实验和理论方法进行衍射分析。使用密度泛函理论 (DFT) 计算通过 B3LYP 方法和 6-31++G (d,p) 基组，探索了标题分子的分子几何、振动频率、前沿分子轨道 (HOMO-LUMO) 能量和热力学性质. 此外，研究了 Hirshfeld 和分子静电势 (MEP) 表面分析。此外，还评估了标题化合物对 α-葡萄糖苷酶和 α-淀粉酶的体外抗糖尿病活性。最后，在标题配体和 1CLV/2ZE0 酶之间进行了分子对接研究。对接计算表明2-2ZE0复合物比2-1CLV复合物更稳定，因为它具有最好的抑制作用，其总能量得分等于-108.68 kcal/mol。对接结果表明，主要的相互作用力是氢键和范德瓦尔斯相互作用。