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.
Taslima Begum, Qamar Uddin Ahmed, A. H. Helal Uddin et al.· International Journal of All...· 0 citations
Introduction: Globally, the incidence of cancer is rising at an alarming rate. Among various types, breast cancer was reported as the most prevalent cancer in females in 2022, while melanoma represents an aggressive form of skin cancer characterized by the malignant transformation of melanocytes. To address the urgent need for new anticancer drugs, traditional medicinal plants offer significant potential. Tetracera macrophylla is widely used by the inhabitants across Asia and Africa to treat diverse ailments, making it a promising candidate for investigation. The objective of the current study was to prepare a polar compound-based methanol extract of T. macrophylla leaves and identify bioactive compounds with potential anticancer activity. Methods: A sequential extraction technique was employed to obtain the methanol extract enriched in polar compounds, which was subsequently analysed using Q-ToF LCMS for compound identification. The identified compounds were then screened in silico against two cancer-related proteins (PDB IDs: 3OG7 and 3ERT) to evaluate their potential against melanoma and breast cancer. Lead compound selection was further refined through physicochemical and pharmacokinetic parameter assessments. Results: The methanol extract (yield: 9.29%) revealed ten compounds, predominantly flavonoids. Molecular docking analysis demonstrated favourable binding energies and interactions of these compounds with the target proteins. Notably, eight compounds namely isovitexin, epigallocatechin 3-O-caffeate, 5,7,4'-trihydroxyflavanone 7-sulfate, 7,8,4'-trihydroxyflavanone, 4,2',3',4'-tetrahydroxychalcone, urolithin A-3-O-glucuronide, epifisetinidol-4alpha-ol, and epicatechin monogallate exhibited drug-likeness properties. Conclusions: Collectively, this study provides a strong foundation for further research into the development of novel anticancer drugs derived from T. macrophylla leaves, targeting breast cancer and melanoma.
Taslima Begum, Muhammad Akmal Hakim Ab Rahim, S. A. A. Shah et al.· The Journal of pharmacy· 0 citations
