Abstract
Structural and theoretical analyses of proteins are central to the understanding of complex molecular mechanisms and are fundamental to the drug discovery process. Computational techniques yield useful insights into an ever-wider range of biomolecular systems. Protein three-dimensional structures and molecular functions can be predicted in some circumstances, while experimental structures can be analyzed in depth via such computational approaches. Non-covalent binding of biomolecules can be understood by considering structural, thermodynamic and kinetic issues, and theoretical simulations of such events can be attempted. The central role of electrostatic interactions with regard to protein function, structure and stability has been investigated and some electrostatic properties can be modeled theoretically. Computer methods thus help to prioritize, design, analyze and rationalize biochemical experiments. Cardiovascular diseases and associated blood coagulation disorders are leading causes of death worldwide. Blood coagulation involves more than 30 proteins that interact specifically with various degrees of affinity. Many of these molecules can also bind transiently to phospholipid surfaces. Numerous point mutations in the genes of coagulation proteins and regulators have been identified. Understanding the coagulation cascade, its regulation and the impact of mutations is required for the development of new therapies and diagnostic tools. In this review, we describe concepts and methods pertaining to the field of structural bioinformatics. We provide examples of applications of these approaches to blood coagulation proteins and show that such studies can give insights about molecular mechanisms contributing to cardiovascular disease susceptibility.
Keywords: structural bioinformatic
Current Protein & Peptide Science
Title: Structural Bioinformatics: Methods, Concepts and Applications to Blood Coagulation Proteins
Volume: 3 Issue: 3
Author(s): Bruno O. Villoutreix
Affiliation:
Keywords: structural bioinformatic
Abstract: Structural and theoretical analyses of proteins are central to the understanding of complex molecular mechanisms and are fundamental to the drug discovery process. Computational techniques yield useful insights into an ever-wider range of biomolecular systems. Protein three-dimensional structures and molecular functions can be predicted in some circumstances, while experimental structures can be analyzed in depth via such computational approaches. Non-covalent binding of biomolecules can be understood by considering structural, thermodynamic and kinetic issues, and theoretical simulations of such events can be attempted. The central role of electrostatic interactions with regard to protein function, structure and stability has been investigated and some electrostatic properties can be modeled theoretically. Computer methods thus help to prioritize, design, analyze and rationalize biochemical experiments. Cardiovascular diseases and associated blood coagulation disorders are leading causes of death worldwide. Blood coagulation involves more than 30 proteins that interact specifically with various degrees of affinity. Many of these molecules can also bind transiently to phospholipid surfaces. Numerous point mutations in the genes of coagulation proteins and regulators have been identified. Understanding the coagulation cascade, its regulation and the impact of mutations is required for the development of new therapies and diagnostic tools. In this review, we describe concepts and methods pertaining to the field of structural bioinformatics. We provide examples of applications of these approaches to blood coagulation proteins and show that such studies can give insights about molecular mechanisms contributing to cardiovascular disease susceptibility.
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Cite this article as:
Villoutreix O. Bruno, Structural Bioinformatics: Methods, Concepts and Applications to Blood Coagulation Proteins, Current Protein & Peptide Science 2002; 3 (3) . https://dx.doi.org/10.2174/1389203023380657
DOI https://dx.doi.org/10.2174/1389203023380657 |
Print ISSN 1389-2037 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5550 |
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