Molecular Docking of Phytoconstituents from Pterospermum acerifolium for Anticancer Activity

Background: Cancer is a leading global health concern, driving the search for safer and more effective therapeutic agents. Natural products remain a valuable source of novel anticancer agents. Medicinal plants represent a valuable source of anticancer compounds due to their diverse phytochemicals. Aim: The present study aimed to evaluate the anticancer potential of reported phytoconstituents from Pterospermum acerifolium using molecular docking and in silico ADMET analysis. Methods: Molecular docking was performed to predict the binding affinity and interaction profiles of reported Phytoconstituents present in P. acerifolium with selected cancer-related target proteins, including the human estrogen receptor alpha ligand-binding domain complexed with 4-hydroxytamoxifen (PDB ID: 3ERT), wild-type epidermal growth factor receptor complexed with AZD9291 (PDB ID: 4ZAU), fibroblast growth factor receptor 4 with an irreversible inhibitor (PDB ID: 4XCU), and the epidermal growth factor receptor tyrosine kinase domain complexed with erlotinib (PDB ID: 1M17). Docking was performed with BIOVIA Discovery Studio v.20 to predict binding affinities and interactions with 3ERT, 4ZAU, 4XCU and 1M17. The docking process involves protein (receptor) and ligand preparation, grid definition, simulation runs and analysis of binding poses. In addition, ADMET properties of selected phytoconstituents were predicted using the SWISSADME to evaluate their pharmacokinetic behaviour and drug-likeness. Results: The analysis indicated favourable absorption, lipophilicity, and low toxicity profiles, supporting potential use of Pterospermin A, B and C as an anticancer agent. Conclusion: The findings suggest that Pterospermin A and Pterospermin B possess significant anticancer potential and may serve as promising lead compounds for further experimental validation. Major Finding: Pterospermin A and B demonstrated strong binding with multiple cancer targets. ADMET analysis supported favourable drug-likeness properties.