The biological activities, molecular docking studies, and anticancer effects of 1-arylsuphonylpyrazole derivatives


Taslimi P., ERDEN Y., Mamedov S., Zeynalova L., Ladokhina N., TAŞ R., ...More

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume:
  • Publication Date: 2020
  • Doi Number: 10.1080/07391102.2020.1763838
  • Title of Journal : JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Abstract

This work is devoted to definition of the direction of reaction between 1-benzenesulfonylimino pyridinium chloride and alpha- or beta-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 alpha-glycosidase with K-i values in the range of 13.66 +/- 2.63-60.63 +/- 12.71 nM. The molecules (II-X) 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