Identification of potential anticancer phytochemicals against colorectal cancer by structure-based docking studies

Abstract

Colorectal cancer (CRC) is the third most common malignancy among both the genders globally. Therefore, searching of new therapeutic options is utmost priority. Molecular docking is a widely used tool in drug discovery to identify potential new therapeutic targets. Molecular docking plays a vital role in the visualization of ligand–protein interaction at an atomic level and enhancing our understanding of the ligand behavior thus aiding in the structure-based drug designing. Selected phytochemicals with potential anticancer activities were examined for their binding affinities to the selected VEGFR and EGFR receptors. The receptor protein 3D structures were obtained from Protein Data Bank, and the molecular docking was performed using UCSF Chimera software with its AutoDock Vina tool. Out of 18 compounds screened, Yuanhuanin, Theaflavin, and Genistein have shown highest binding energies. Findings of this study should be further evaluated for their potential use in CRC treatment, management, and prevention.

Keywords:

• Colorectal cancer
• molecular docking
• EGFR
• VEGFR
• phytochemicals

Disclosure statement

No potential conflict of interest was reported by the authors.

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.