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Research and Reviews : A Journal of Biotechnology Original Research

Stilbenes: A Molecular Docking and ADMET Analysis Approach on an Emerging Resource for Scavenging Reactive Oxygen Species in the Field of Colon Malignancy

  1. Aayushi Chaudhuri School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore

Abstract

Objective: Colon malignancy, also referred to as colon cancer, originates as precancerous polyps in the colon or rectum, which have the potential to thrive and progress into cancerous tumors over time. This study delves into various bioactive compounds (from natural sources like plants) to assess their potential efficacy in inhibiting colon malignancy as compared to conventional methods.

Methods: The objective of this study was to employ computational methodologies to evaluate the efficacy of various stilbenes against TRAF2, a protein associated with colon cancer. Molecular docking was systematically conducted using the virtual screening tool PyRx. Among the screened natural compounds, the top candidates were selected to assess their compatibility with TRAF2. Pharmacological evaluation of the ligands was performed utilizing ADMET filters.

Result: The compounds resveratrol 4’-glucoside, gnetin C, and resveratrol 5-O-glucoside were identified as the most potential ROS for colon cancer treatment against the TRAF2 protein.

Conclusion: All these bioactive substances are potential candidates for inhibiting colon cancer, given their significant binding affinity for the protein. Notably, among the top ligands, resveratrol 4’-glucoside, gnetin C, and resveratrol 5-O-glucoside exhibited superior binding to the target protein.

Keywords

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