Anticancer Potential of 3-O-Methylellagic Acid 3’-O-α-Ramnoside from Shorea Beccariana: In Silico Studies

Plant-derived natural products have consistently served as a rich source of bioactive compounds with potential therapeutic applications, particularly in anticancer treatments. These compounds have significantly contributed to advancements in drug discovery and development. Among the diverse array of plant species, the genus Shorea, which belongs to the family Dipterocarpaceae, has attracted attention due to its rich phytochemical profile and pharmacological properties. A bioassay-guided investigation of the wood of Shorea beccariana resulted in the isolation of 3-O-methylellagic acid 3’O-α-rhamnoside. The structure of this compound was determined using comprehensive structural elucidation techniques, including 1D and 2D NMR spectroscopy, UV spectroscopy, and FTIR analysis. Pharmacokinetic studies on the isolated compound demonstrated positive results, meeting several criteria for drug candidates, including bioavailability, ADMET, and drug-likeness properties. Furthermore, in silico molecular docking analysis of the compound using Dock6 revealed its ability to inhibit cyclin-dependent kinase 9 (CDK9) and 17β-hydroxysteroid dehydrogenase type 1 (HSD17β1) enzymes at molecular level, with a good conformational interaction and binding free energy of -68.88 kcal/mol and -63.93 kcal/mol, respectively. The potent binding affinity of the compound with both target enzymes was found to be better than the reference inhibitors making it a highly promising candidate for an anticancer drug. However, further research on the molecular dynamic simulation and experimental validation (in vitro and in vivo studies) of the isolated compound is required to deeply understand the underlying mechanisms behind this interaction. The isolated secondary metabolite compound is being reported for the first time from the plant species.