Therapeutic Properties, Anti-Diabetic Effects, and Anti-Leukemia Cancer Effects of Garcinoic Acid: A Biochemical Approach for Drug Design

For medicinal chemists, natural products have always been the only source of viable lead compounds. They have also provided a broad range of possible drug candidates to clinical practice for the treatment of a wide spectrum of illnesses and disorders. In this study, compared to acarbose, garcinoic acid compound shows promise as an inhibitor of both α-amylase and α-glucosidase based on the computed IC۵۰ values. Based on its strongest α-amylase inhibitory activity and highest α-glucosidase activity, the natural compound may have dual inhibitor potential. In this investigation, both enzymes were inhibited by garcinoic acid molecule with excellent to good IC۵۰ values of ۲۸.۹۱ ± ۳.۶۱ µM for α-amylase and ۴۱.۰۸ ± ۶.۰۳ µM for α-glucosidase. Also, this compound was also investigated for its anti-leukemia properties; its effects on several cell lines were measured and reported in a Table within the study. The chemical activities of garcinoic acid against alpha-glucosidase and alpha-amylase were assessed by conducting the molecular docking study, MM/GBSA calculation, and molecular dynamics (MD) simulation. The anti-cancer activities of this compound were evaluated against some leukemia cancer cells, such as KASUMI-۱, HL-۶۰, THP-۱, RS۴;۱۱, and MOLT-۴. The chemical activities of garcinoic acid against some of the expressed surface receptor proteins (CD۴۴ [۴PZ۳], CD۴۷ [۲JJS], folate receptor [۴LRH], EGFR [۵WB۷], and HER۲ [۱N۸Z]) were investigated using computational methods. The active site of the receptors containing the co-crystallized ligand or determined active sites were investigated.  The discoveries illustrated the interaction among atoms. The compound established firm connections with the enzymes and receptors. Garcinoic acid can restrict the functioning of these enzymes and hinder the proliferation of cancerous cells.

کلیدواژه ها:

Garcinoic acid ، Anti-diabetic potential ، MM/GBSA ، anti-leukemia ، molecular dynamics