Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management
- Author: mycolabadmin
- 8/17/2023
- View Source
Summary
This review explains how scientists use computer simulations to understand how natural food compounds (called nutraceuticals) interact with disease-causing molecules in the body. By using molecular docking software, researchers can predict which compounds might fight diseases like cancer and heart disease before conducting expensive laboratory tests. The review shows that many common foods like turmeric, grapes, and green tea contain compounds that could potentially treat various diseases by targeting specific proteins and pathways involved in disease development.
Background
Molecular docking is a computational technique that predicts ligand-receptor binding interactions at the atomic level. Nutraceuticals are bioactive compounds from food sources with therapeutic potential in disease management. This review explores molecular docking’s application to identify molecular targets of nutraceuticals across various disease states.
Objective
To review the application of molecular docking techniques in identifying molecular targets of nutraceuticals for disease management. The review covers fundamental concepts of molecular docking, available software tools, limitations, and applications in various disease models including cancer, cardiovascular, neurodegenerative, and reproductive disorders.
Results
The review identifies molecular docking as effective for predicting nutraceutical interactions with enzymes, receptors, nucleic acids, and epigenetic markers. Nutraceuticals such as curcumin, resveratrol, EGCG, and others demonstrate therapeutic potential through modulation of key signaling pathways in cancer, cardiovascular disease, and other conditions.
Conclusion
Molecular docking is a valuable computational tool for identifying molecular targets of nutraceuticals in disease management. It provides efficient, cost-effective screening before experimental validation and supports the development of new therapeutics based on natural bioactive compounds.
- Published in:Scientific Reports,
- Study Type:Review,
- Source: 37592012