In Silico Screening of Natural BioactiveCompounds against Vascular EndothelialGrowth Factor Receptor 2 for PotentialColon Cancer Inhibition
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Abstract
Introduction: Cancer has become a major contributor to cancer-related deaths around the globe. Angiogenesis,
largely regulated by vascular endothelial growth factor receptor 2 (VEGFR2), plays a crucial role in supporting
tumor development and cancer cell metastasis. Natural bioactive compounds are increasingly recognized as
valuable anticancer agents, owing to their wide-ranging biological activities and relatively low toxicity and diverse
pharmacological activities. Materials and Methods: In the current study, we conducted computational molecular
docking to assess chosen natural compounds targeting the VEGFR2 (PDB ID: 4ASD), utilizing AutoDock Vina
implemented in the PyRx platform. Result and Discussion: We evaluated their binding affinities and interaction
profiles. Our results showed that Aiphanol (−9.7 kcal/mol), Silibinin (−9.5 kcal/mol), and Curcumin (−9.4
kcal/mol) demonstrated strong binding with the active site of VEGFR2, forming stable hydrogen bonds and
hydrophobic (non-polar) interactions with crucial amino acid residues. The results indicate that certain bioactive
compounds may act as effective VEGFR2 inhibitors and hold therapeutic potential in colon cancer treatment.
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