In vitro Anticancer Potential and Molecular Modelling Study of Flavanol Glucoside from Graviola (Annona muricata) Fruit: A Potential Inhibitor of Antiapoptotic Proteins

The tropical plant Annona muricata Linn (Graviola), a member of the Annonaceae family, is well recognized for having anticancer effects. Molecular modeling and design are essential methods in pharmaceutical research for defining, producing, and analyzing biological and chemical compounds for effective treatments. This study aimed to link the Annona muricata fruit's chemical or phytochemical profile with its in vitro and in silico anticancer efficacy. In molecular modeling, one of the isolated components of A. muricata fruit, quercetin-3-O-β-D-glucoside (flavonol glucoside), was therefore intended to be docked with the proteins, phosphoinositide 3-kinase, topoisomerase II and cAMP-dependent protein kinase as well as their inhibitors. In Q-TOF LC/MS analysis, the different peaks were obtained at different retention times, and the highest peak was at the retention time of 2.77, followed by 2.07 and 2.61 minutes, belonging to the compounds Procyanidin B2, Quinic acid, and Quercetin-3-O-β-D-glucoside. The extract showed remarkable anticancer activity against MCF-7, T47D, HCT-15, and PC3 cancer cell lines. The molecular modeling study showed the most effective inhibition on phosphoinositide 3-kinase, topoisomerase II, and cAMP-dependent protein kinase proteins, indicating the flavanol glucoside's effectiveness in apoptosis. Determining how flavanol glucoside from A. muricata interacts with anti-apoptotic proteins is, therefore, important in understanding the anticancer effect of this substance.