Related Experiment Video
Updated: Jul 6, 2026

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
Novel antioxidant peptides identified from coix seed by molecular docking, quantum chemical calculations and invitro
Chidimma Juliet Igbokwe1, Yuqin Feng2, Hitler Louis3
1School of Food and Biological Engineering, Jiangsu University, Zhenjiang, China; Department of Food Science and Technology, University of Nigeria Nsukka, Nigeria.
Abstract:
The aim of the study was to identify potent antioxidant peptides sourced from coix seed, analyze the structure-activity relationship through molecular docking and quantum chemical calculation. Molecular docking results showed that among thirteen peptides selected in silico, eight had favourable binding interaction with the Keap1-Kelch domain (2FLU). Promising peptides with significant binding scores were further evaluated using quantum calculation. It was shown that peptide FFDR exhibited exceptional stability, with a high energy gap of 5.24 eV and low Highest Occupied Molecular Orbitals (HOMO) and Lowest Unoccupied Molecular Orbitals (LUMO) values. Furthermore, FFDR displayed the capacity to enhance the expression of Nrf2-Keap1 antioxidant genes (CAT, SOD, GSH-Px) and improved cellular redox balance by increasing reduced glutathione (GSH) while reducing oxidized glutathione (GSSG) and malonaldehyde (MDA) levels. These findings highlight the potential of coix seed peptides in developing novel, effective and stable antioxidant-based functional foods.
More Related Videos
11:06Network Pharmacology Prediction and Metabolomics Validation of the Mechanism of Fructus Phyllanthi against Hyperlipidemia
Published on: April 7, 2023
10:21Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
Published on: February 23, 2024
Related Concept Videos
Redox Reactions
In-vitro Mutagenesis
In vitro Mutagenesis
Oxidation and Reduction of Organic Molecules
The removal of an electron from a molecule, results in a...
Phase I Oxidative Reactions: Overview
Phase I Reactions: Oxidation of Carbon-Heteroatom and Miscellaneous Systems
In carbon-nitrogen systems, aliphatic and aromatic amines can undergo oxidative reactions. Secondary and tertiary amines, like those found in tricyclic antidepressants, can undergo N-dealkylation, a process that involves the oxidation of the alkyl group. In addition, oxidative...