Molecular modeling of the interactions of Curcuma longa compounds with VEGFR towards colorectal cancer drug development

Curcuma longa, a member of Curcuma Zingiberaceae family is said to possess anti-carcinogenic, anti-oxidant, and anti-inflammatory properties. Mechanistic studies on its effectiveness against carcinogenesis are still under investigation. This study assessed the molecular interactions of C. longa compounds with VEGFR. Computational methods such as molecular docking, calculation of binding free energy, induced fit docking, Molecular dynamic simulation,PPI targets and KEGGS enrichment pathways were employed to discover approximately 117 bioactive compounds against VEGFR in designing novel anticancer drugs. The five top-scoring C. longa compounds out of the 117 bioactive compounds are 2-Hydroxymethyl anthraquinone (HMA), Riboflavin, Quercetin, Vitamin E, and Dicinnamoylmethane (−8.515 kcal/mol to −7.293 kcal/mol) with higher docking scores. These compounds had stable conformation within the flexible protein's active site. The molecular interactions of these compounds with surrounding amino acids in the ATP binding gouge of VEGFR2 and their drug-like qualities with excellent safety profile make them potential inhibitors of VEGFR2 and future drug development against colorectal cancer.