review · Scientific Reports
This review explored the application of molecular docking, a computational technique that predicts how molecules bind to proteins, in nutraceutical research for disease management. Nutraceuticals are bioactive substances from food sources that can help manage diseases. The review provided an overview of molecular docking fundamentals, available software tools, and its limitations, such as the reliability of scoring functions and the need for experimental validation. It highlighted the identification of molecular targets for nutraceuticals in various disease models, including sickle cell disease, cancer, and neurodegenerative disorders. The research confirms molecular docking as a valuable tool for understanding nutraceutical mechanisms and supporting the development of new therapeutics.
Understanding how nutraceuticals interact with biological targets at a molecular level is crucial. This knowledge can accelerate the discovery and development of new, disease-specific therapies derived from food sources, potentially offering safer and more accessible treatment options for various conditions.
This research is foundational for early-stage drug discovery and development, particularly in the nutraceutical and pharmaceutical sectors. It could enable the identification of novel therapeutic compounds from natural sources, leading to new medicines for diseases like cancer or neurodegenerative disorders. Researchers and companies developing new therapies would be the primary users of this computational approach.
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Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development. Bioactive substances called nutraceuticals are present in food sources and can be used in the management of diseases. Finding their molecular targets can help in the creation of disease-specific new therapies. The purpose of this review was to explore molecular docking's application to the study of dietary supplements and disease management. First, an overview of the fundamentals of molecular docking and the various software tools available for docking was presented. The limitations and difficulties of using molecular docking in nutraceutical research are also covered, including the reliability of scoring functions and the requirement for experimental validation. Additionally, there was a focus on the identification of molecular targets for nutraceuticals in numerous disease models, including those for sickle cell disease, cancer, cardiovascular, gut, reproductive, and neurodegenerative disorders. We further highlighted biochemistry pathways and models from recent studies that have revealed molecular mechanisms to pinpoint new nutraceuticals' effects on disease pathogenesis. It is convincingly true that molecular docking is a useful tool for identifying the molecular targets of nutraceuticals in the management of diseases. It may offer information about how nutraceuticals work and support the creation of new therapeutics. Therefore, molecular docking has a bright future in nutraceutical research and has a lot of potentials to lead to the creation of brand-new medicines for the treatment of disease.
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DOI: 10.1038/s41598-023-40160-2
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