In Silico Evaluation of Anticancer Activity of Chemical Compounds from Garcinia Rigida Miq.

Cancer remains a significant global health challenge in the world, specifically breast, lung, and colon cancer. Exploring natural products offers a viable approach to developing anticancer agents with specific target selectivity and low side effects. The previous study showed that xanthones, namely mangostanin (۱) and ۸-isoprenyl-۱,۶,۷-trihydroxy-۵',۶'-dimethylpyrano-xanthone (۲) from Garcinia rigida Miq. roots, exhibit cytotoxicity against cervical cancer (HeLa) cells. Despite these findings, the study of xanthones from Garcinia rigida Miq. as anticancer agents is limited. Computational approaches for specific testing of these compounds against the target proteins Traf۲- and Nck-Interacting Kinase (TNIK), epidermal growth factor receptor (EGFR), and Estrogen Receptor Alpha (ERα) could provide new insights into cancer prevention and treatment. The results of this study show that compounds ۱ and ۲ exhibit promising activity. The binding affinities of compound ۱ against TNIK, EGFR, and ERα are -۹.۳, -۸.۴, and -۹.۰ kcal/mol, respectively. Meanwhile, compound ۲ shows a stronger effect (-۱۰.۷, -۸.۹, and -۸.۹ kcal/mol, respectively). Compound ۱ is a promising drug candidate due to no violation of Lipinski’s Rule of five and a high drug score. Meanwhile, although the binding affinity of compound ۲ is lower than that of compound ۱, it is not recommended for as a drug candidate because the partition coefficient is high (>۵) and the drug score is lower.

کلیدواژه ها:

Garcinia rigida ، Xanthones ، Molecular docking ، Anticancer