Abstract

The benzimidazole-based new therapeutic agent has been efficiently synthesized using one pot condensation-cyclization reaction method involving 1,2-phenylenediamine, and benzaldehyde under mild condition and characterized by different analytical tools such as NMR, Mass, and FTIR spectroscopy. This compound has employed a protein inhibition assay for the in vitro antidiabetic and anti-inflammation activity. The obtained data are compared with standard drug molecules. This activity has been correlated with molecular docking studies with three protein molecules for diabetes and inflammations. The structure of the compound was confirmed by the single-crystal XRD method. In addition, the theoretical method is also used as supporting data for its activity towards diabetic and inflammatory activity. The FMO, MEP, and Mulliken charge distribution have been made using DFT analysis, and various reactive parameters are calculated using HOMO and LUMO. The benzimidazole-based TBTPBI has experimented with antidiabetic and anti-inflammatory activity in vitro manner using protein inhibition and denature techniques. A perfect correlation was found between DFT and the biological screening of TBTPBI with less binding energies and higher inhibition constants values.

中文翻译：

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新型高选择性甲氧基取代苯并咪唑的合成、表征、分子对接和体外抗糖尿病活性研究

摘要

采用1,2-苯二胺和苯甲醛的一锅缩合环化反应方法，在温和条件下高效合成了基于苯并咪唑的新型治疗剂，并通过核磁共振、质谱和傅立叶变换红外光谱等不同分析工具进行了表征。该化合物已采用蛋白质抑制测定来测定体外抗糖尿病和抗炎活性。将获得的数据与标准药物分子进行比较。这种活性与糖尿病和炎症的三种蛋白质分子的分子对接研究相关。通过单晶XRD方法确认了化合物的结构。此外，理论方法也被用作其对糖尿病和炎症活性的支持数据。使用 DFT 分析得出 FMO、MEP 和 Mulliken 电荷分布，并使用 HOMO 和 LUMO 计算各种反应参数。基于苯并咪唑的 TBTPBI 使用蛋白质抑制和变性技术在体外进行了抗糖尿病和抗炎活性实验。DFT 与 TBTPBI 的生物筛选之间存在完美的相关性，具有较低的结合能和较高的抑制常数值。