In silico assessment of Hibiscus sabdariffa as a possible therapeutic agent for breast cancer management

Abstract

Breast cancer remains the most frequently diagnosed cancer worldwide. Several drugs have been identified and found to be active against the pathogenesis of breast cancer, however, the uniqueness each tumor cell exhibit remains a major issue. The difference in the phenotypes of tumor cells and the high metastatic activity they exhibit have heightened the incurability of breast cancer. It is completely necessary to continue to discover potentially active molecular species that can effectively treat all breast cancer types. To this end, this study employs a biomolecular simulation protocol to screen the compounds of Hibiscus sabdariffa and identify compounds that can bind to and potentially inhibit the activities of selected target enzymes and receptors. Using a molecular docking approach, several compounds were identified in each protein category and reported herein. The top five compounds had docking scores ranging from −9.52 to −11.79 kcal mol−1 on Human Epidermal Growth Factor Receptor 2 (HER2), −11.09 to −13.63 kcal mol−1 on Epidermal Growth Factor Receptor (EGFR), −11.07 to −14.03 kcal mol−1 on Progesterone receptor (PR), −11.53 to −14.71 on Phosphatidylinositol 3-kinase (PI3K) and −8.16 to −9.31 on Estrogen receptor (ER). Subsequently, MM/GBSA protocol was employed to rescore the docked complexes and calculate the binding energy. Further ADMET screening on the top-scoring compounds returned good pharmacokinetic behaviors. Conclusively, the results showed that these compounds could be explored as natural alternatives to available drugs, however, validatory tests are recommended.