Faculty of Science, Department of Biotechnology, Bartin University, Bartin, Turkey.
Faculty of Science, Department of Molecular Biology and Genetics, Bartin University, Bartin, Turkey.
J Biomol Struct Dyn. 2021 Jun;39(9):3336-3346. doi: 10.1080/07391102.2020.1763838. Epub 2020 May 15.
This work is devoted to definition of the direction of reaction between 1-benzenesulfonylimino pyridinium chloride and α- or β-halo-containing sulfamides, chloroacetic acid, 1-chloro-2,3-dihydroxypropane, etc. The optimal conditions for the synchronous reaction of heterocyclization are determined. Benzenesulfonyliminopyridinium chloride was obtained to form pyrazolopyridines with 1,2-polarophiles, and pyridazine pyridines with 1,3-polarophiles. These novel derivatives were found as effective inhibitors of the α-glycosidase with K values in the range of 13.66 ± 2.63-60.63 ± 12.71 nM. The molecules () against enzyme were compared theoretically with the help of molecular docking to compare biological activities. The results were compared with the numerical values of the parameters obtained from molecular docking calculations and found to be in great agreement with the experimental results. However, ADME analysis of molecules was performed. Also, the compounds exhibited significant anticancer effect depending on the doses administered.Communicated by Ramaswamy H. Sarma.
这项工作致力于定义 1-苯磺酰亚氨基吡啶𬭩氯化物与α-或β-含卤磺酰胺、氯乙酸、1-氯-2,3-二羟基丙烷等之间的反应方向。确定了杂环化同步反应的最佳条件。苯磺酰亚氨基吡啶𬭩氯化物与 1,2-亲电试剂形成吡唑并吡啶，与 1,3-亲电试剂形成哒嗪吡啶。这些新型衍生物被发现是有效的α-糖苷酶抑制剂，其 K 值范围为 13.66 ± 2.63-60.63 ± 12.71 nM。利用分子对接技术对（）分子进行了理论比较，以比较生物活性。将结果与分子对接计算得到的参数数值进行比较，发现与实验结果非常吻合。然而，对分子进行了 ADME 分析。此外，这些化合物还表现出显著的抗癌作用，具体取决于给药剂量。由 Ramaswamy H. Sarma 传达。
