Network Pharmacology and Molecular Docking Study of 12-Methoxy-4- Methylvoachalotine (MMV) as an Anticancer Agent
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Abstract
12-Methoxy-4-Methylvoachalotine (MMV) is a sarpagine indole alkaloid isolated from Tabernaemontana macrocarpa and has been implicated in the treatment of tumors and as an anti-snake venom. This study aims to explore MMV as an anticancer agent using in silico methods. The research integrates network pharmacology to identify key protein targets associated with MMV and molecular docking to evaluate the binding affinity and interaction profile of MMV with selected proteins implicated in anticancer mechanisms. The pharmacological network analysis identified ten key targets, including PTEN, HIF1A, CCND1, ESR1, AKT1, MTOR, MCL1, EGFR, and ERBB2, which are closely related to the mechanism of cell proliferation and apoptosis regulation. MMV molecular docking results against the five proteins (TP53, PTEN, ESR1, EGFR, and MCL1) showed lower binding affinity than the native ligands; however, the interaction patterns closely resemble those of the reference ligands. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions indicated low solubility but high gastrointestinal absorption potential. These findings provide important insights into the potential of MMV as an anticancer agent and emphasize the need for structural modifications to enhance its therapeutic efficacy.
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