Molecular Docking and Virtual Screening of Tetracera macrophylla Leaf Phytoconstituents Targeting Anticancer Therapy Development
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Abstract
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.
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