Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management

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 so...

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Published inScientific reports Vol. 13; no. 1; pp. 13398 - 18
Main Authors Agu, P. C., Afiukwa, C. A., Orji, O. U., Ezeh, E. M., Ofoke, I. H., Ogbu, C. O., Ugwuja, E. I., Aja, P. M.
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 17.08.2023
Nature Publishing Group
Nature Portfolio
Subjects
631/154/433
631/154/555
631/154/556
Dietary supplements
Disease
Disease management
Drug development
Food sources
Functional foods & nutraceuticals
Humanities and Social Sciences
Medical treatment
Molecular modelling
multidisciplinary
Neurodegenerative diseases
Science
Science (multidisciplinary)
Sickle cell disease
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Abstract 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.
AbstractList 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.
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.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.
Abstract 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.
ArticleNumber 13398
Author Orji, O. U.
Ugwuja, E. I.
Aja, P. M.
Ezeh, E. M.
Afiukwa, C. A.
Ofoke, I. H.
Agu, P. C.
Ogbu, C. O.
Author_xml – sequence: 1
  givenname: P. C.
  surname: Agu
  fullname: Agu, P. C.
  email: sirpfoundation@gmail.com
  organization: Department of Biochemistry, Faculty of Sciences, Ebonyi State University, Department of Science Laboratory Technology (Biochemistry Option), Our Savior Institute of Science, Agriculture, and Technology
– sequence: 2
  givenname: C. A.
  surname: Afiukwa
  fullname: Afiukwa, C. A.
  organization: Department of Biotechnology, Faculty of Sciences, Ebonyi State University
– sequence: 3
  givenname: O. U.
  surname: Orji
  fullname: Orji, O. U.
  organization: Department of Biochemistry, Faculty of Sciences, Ebonyi State University
– sequence: 4
  givenname: E. M.
  surname: Ezeh
  fullname: Ezeh, E. M.
  organization: Department of Chemical Engineering, Faculty of Engineering, Caritas University, Amorji-Nike
– sequence: 5
  givenname: I. H.
  surname: Ofoke
  fullname: Ofoke, I. H.
  organization: Department of Biochemistry, Faculty of Sciences, Madonna University
– sequence: 6
  givenname: C. O.
  surname: Ogbu
  fullname: Ogbu, C. O.
  organization: Department of Biochemistry, Federal University of Health Sciences
– sequence: 7
  givenname: E. I.
  surname: Ugwuja
  fullname: Ugwuja, E. I.
  organization: Department of Biochemistry, Faculty of Sciences, Ebonyi State University
– sequence: 8
  givenname: P. M.
  surname: Aja
  fullname: Aja, P. M.
  email: Patrick.aja@ebsu.edu.ng
  organization: Department of Biochemistry, Faculty of Sciences, Ebonyi State University, Department of Biochemistry, Faculty of Biomedical Sciences, Kampala International University
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Snippet Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in...
Abstract Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in...
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SubjectTerms 631/154/433
631/154/555
631/154/556
Dietary supplements
Disease
Disease management
Drug development
Food sources
Functional foods & nutraceuticals
Humanities and Social Sciences
Medical treatment
Molecular modelling
multidisciplinary
Neurodegenerative diseases
Science
Science (multidisciplinary)
Sickle cell disease
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Title Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management
URI https://link.springer.com/article/10.1038/s41598-023-40160-2
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Volume 13
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