In Silico Docking Analysis of Bioactive Phytoconstituents for Targeting Glucose Transporters
Keywords:
Gymnemic Acid, Rutin, glucose transporter, molecular docking, MD simulationAbstract
This study aimed to explore the interactions between ten selected bioactive phytoconstituents, and the glucose transporter GLUT1, to evaluate their potential as therapeutic agents for glucose management. Utilizing in silico molecular docking and molecular dynamics simulations, we assessed the binding affinities and stability of these phytoconstituents with GLUT1. Molecular docking revealed that Gymnemic Acid and Rutin exhibited superior binding affinities compared to other phytoconstituents, suggesting strong interactions with GLUT1. Molecular dynamics simulations further demonstrated that these compounds maintained stable binding interactions over time, as evidenced by lower RMSD values. The findings support the hypothesis that Gymnemic Acid and Rutin could significantly modulate GLUT1 activity, indicating their potential as effective agents in glucose regulation. This study highlights the utility of computational approaches in identifying promising phytoconstituents and underscores the need for experimental validation to confirm these findings.
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Published on: 25-12-2024
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