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Updated: Dec 30, 2025
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Identification of potential anticancer phytochemicals against colorectal cancer by structure-based docking studies
Samar Salam Qawoogha1, Aliasgar Shahiwala1
1Dubai Pharmacy College for Girls, Dubai, UAE.
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.
Insights
This study screened phytochemicals for colorectal cancer (CRC) treatment. Yuanhuanin, Theaflavin, and Genistein showed the highest binding affinity to VEGFR and EGFR receptors, indicating potential therapeutic value.
Area of Science:
- Oncology
- Computational Chemistry
- Pharmacology
Background:
- Colorectal cancer (CRC) is a global health concern, necessitating novel therapeutic strategies.
- Molecular docking is a crucial technique in drug discovery for identifying potential drug targets and understanding ligand-protein interactions.
- Structure-based drug design relies on atomic-level visualization of these interactions.
Purpose of the Study:
- To evaluate the binding affinities of selected phytochemicals with potential anticancer activities against VEGFR and EGFR receptors.
- To identify promising compounds for further investigation in colorectal cancer treatment.
Main Methods:
- Utilized molecular docking to assess ligand-protein interactions.
- Obtained 3D structures of VEGFR and EGFR receptors from the Protein Data Bank.
- Employed UCSF Chimera software with the AutoDock Vina tool for docking simulations.
Main Results:
- Screened 18 compounds for their binding affinities.
- Identified Yuanhuanin, Theaflavin, and Genistein as compounds with the highest binding energies to the target receptors.
- These compounds demonstrated significant potential for interaction with VEGFR and EGFR.
Conclusions:
- Yuanhuanin, Theaflavin, and Genistein exhibit promising binding affinities, suggesting their potential as therapeutic agents for colorectal cancer.
- Further in-depth evaluation is recommended to explore their utility in CRC treatment, management, and prevention.
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