Exploration of antitumor compounds in Syzygium oblanceolatum (C.B.Rob.) Merr. stem bark using in silico method

Context: The advances on cancer treatment, by discovering antitumor compounds in Syzygium oblanceolatum (C.B.Rob.) Meer., potentially paving the way for innovative therapeutic drug. Through in silico techniques like molecular docking, it becomes feasible to predict the interaction of these compounds with tumor-specific targets. Compounds demonstrating high binding affinity and bioactivity could form the foundation for developing treatments that are not only more effective but also less harmful for cancer patients, overcoming the drawbacks of existing therapies. Additionally, this approach streamlines and reduces the costs of the drug discovery process. Aims: To explore and identify potential antitumor compounds present in S. oblanceolatum stem bark using in silico methods. By predicting bioactivity and characterizing these compounds, the study aims to contribute to the discovery of novel agents with potential therapeutic applications. Methods: The EGFR protein (1M17) was prepared for docking by stabilizing its structure and optimizing chemical compounds obtained through GC-MS analysis. Docking simulations were conducted with Autodock Vina, and interactions were visualized to analyze binding energy and validate docking reliability. Promising compounds were ranked based on binding affinities for experimental evaluation. Results: The study successfully identified potential antitumor compounds within S. oblanceolatum stem bark through computational analyses of polar and nonpolar compounds from ethanol extract and n-hexane fraction. These compounds were prioritized based on their predicted bioactivity and interactions with tumor-related targets. This research highlights the relevance of natural sources and underscores the efficiency of in silico methods in drug discovery. Future validation studies are essential to confirm the bioactivity and explore the mechanisms of action of these compounds. Conclusions: This research effectively investigated and pinpointed potential antitumor compounds (such as milbemycin B, (+)-pericyclivine, and β-sitosterol) in the stem bark of S. oblanceolatum through in silico approaches. The study enhances the discovery of new therapeutic agents by predicting their bioactivity and providing detailed compound characterization.