In Vitro α -Amylase and α -Glucosidase Inhibitory Effects and Anti-Leukemia Activity of Adicardin, Rosiridin, and Candidone Compounds with in Silico Studies

Research on the anti-cancer properties of bioactive chemicals derived from plant-based diets has surged in recent years due to the pressing need to find novel anti-leukemic medicines with reduced adverse effects and greater efficacy and selectivity for AML cells. The calculated IC۵۰ values in this study indicate that the candidone molecule is a promising inhibitor of both α-amylase and α-glucosidase (IC۵۰: ۷.۴۶ ± ۰.۷۳ and ۱.۴۰ ± ۰.۲۰ µM). On the other hand, Adicardin (IC۵۰: ۲۴.۹۲ ± ۳.۰۱ and ۲۰.۱۸ ±۱.۵۸ µM), and rosirid in (IC۵۰: ۵۱.۹۷ ± ۶.۳۲ and ۴۰.۶۲ ± ۳.۷۴ µM) were found to inhibit both enzymes in this experiment, with good IC۵۰ values for α-amylase and α-glucosidase, respectively. Additionally, the anti-leukemia capabilities of these natural compounds were examined; the effects of these compounds on several cell lines were assessed, and documented the results of the effects of these compounds on several cell lines. When we examine the leukemia results one by one, some cell lines like K۵۶۲, HL-۶۰, THP-۱, and MOLT-۴ had the best results for rosiridin (۵.۳۲ ± ۰.۵۲, ۶.۹۴±۰.۴۶, ۹.۱۱±۰.۶۰, and ۲.۴۷±۰.۲۵ µM). The chemical interactions of adicardin, rosiridin, and candidone with alpha-glucosidase and alpha-amylase were evaluated through various methodologies, including molecular docking studies, MM/GBSA calculations, and Molecular Dynamics (MD) simulations. Additionally, the anti-cancer properties of these compounds were tested against various leukemia cell lines, specifically K۵۶۲, HL-۶۰, THP-۱, and MOLT-۴.

کلیدواژه ها:

natural compounds ، Anticancer ، Enzyme inhibition ، Molecular Dynamic ، MM/GBSA calculations