Exploring the Anti-Melanoma and Anti-Breast Cancer Potential of Mitragyna speciosa (Korth.) Havil. Leaf Constituents Using In Silico Approaches

Abstract

Background: Worldwide, the incidence of melanoma and breast cancer, are increasing at an alarming rate. However, many existing anticancer drugs are losing efficacy due to increasing drug resistance and are often accompanied by unavoidable side effects. This growing challenge underscores the urgent need for novel and selective anticancer therapies. Traditional medicinal plants, such as kratom (Mitragyna speciosa), offer promising avenues for drug discovery in this regard. Methods: This work was performed to explore the in silico anticancer potential of compounds identified in M. speciosa leaf extract through Q-ToF LCMS analysis, alongside their physicochemical and pharmacokinetic parameters, to determine their suitability as lead candidates for anticancer drug development. A crude extract was prepared from kratom leaves using 100% methanol through ultrasound-assisted extraction yielding a 100% US extract with a recovery rate of 26.14%. The compounds were then screened in silicoagainst two cancer-related proteins (PDB IDs: 3OG7 and 3ERT) to evaluate their potential against melanoma and breast cancer. Results: The identified phenolic, flavonoid, and alkaloidal compounds showed potent binding interactions against the melanoma target. Finally, physicochemical and ADMET predictions revealed the potential of scopolin and 17-O-acetylajmaline as lead molecules for the development of new selective anticancer drugs to treat melanoma and breast cancer. Conclusion: The current study has identified promising lead compounds for the development of novel anticancer agents, offering valuable guidance for future research on kratom?based anticancer drug discovery.