In Silico Molecular Docking Analysis of the Potential role of Reticuline and Coclaurine as Anti-colorectal Cancer Alkaloids

Background: Colorectal cancer (CRC) is a serious global epidemic, being the third most prevalent cancer worldwide, finding novel treatment alternatives for CRC is thus of the greatest importance. The atomic level interaction between a tiny molecule and a protein can be represented using molecular docking. Molecular docking is critical for visualizing ligand-protein interactions at the atomic level highlighting our knowledge of ligands behavior, which aids in the development of structure-based drugs.

Methods: We used molecular docking to investigate the anticancer activity for two main ligands (reticuline and coclaurine) and four potential anticancer receptors (TNIK, VEGFR, EGFR and AKT2). Protein Data Bank provided the 3D structures of the receptor proteins, iGEMDOCK and AutoDock vina program were used for molecular docking.

Results: Reticuline had the best docked postures and the highest interactive energy with CRC receptors: TNIK, VEGFR, EGFR and AKT2 with the following binding energy; -96.7, -117.8, -120.2, and -108.3 kcal/mol accordingly.

Conclusion: According to this study, the investigated ligands were successfully docked onto reticuline and coclaurine ligands for drug interaction studies, the calculated binding energy demonstrate their importance as an anti-carcinogenic target. The current findings lay the groundwork for further research into reticuline and coclaurine as a potential CRC therapeutic option.