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Molecular docking as a popular tool in drug design, an in silico travel.

de Ruyck J, Brysbaert G, Blossey R, Lensink MF - Adv Appl Bioinform Chem (2016)

Bottom Line: Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights.At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design.This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.

View Article: PubMed Central - PubMed

Affiliation: University Lille, CNRS UMR8576 UGSF, Lille, France.

ABSTRACT
New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overview, we highlight three aspects of the use of molecular docking. First, we discuss the combination of molecular and quantum mechanics to investigate an unusual enzymatic mechanism of a flavoprotein. Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights. At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design. This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.

No MeSH data available.


Summary of a classical SBDD approach.Abbreviation: SBDD, structure-based drug design.
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f1-aabc-9-001: Summary of a classical SBDD approach.Abbreviation: SBDD, structure-based drug design.

Mentions: Sequencing of the human genome has led to an increase in the number of new therapeutic targets for pharmaceutical research. In addition, high-throughput crystallography and nuclear magnetic resonance methods have been further developed and contributed to the acquisition of the atomic structures of proteins and protein–ligand complexes of an increasing level of detail.1 When the three-dimensional structure of the target, even from experiments or computing, exists, a frequently used technique to design inhibitor molecules is structure-based drug design (SBDD), which is depicted in Figure 1.


Molecular docking as a popular tool in drug design, an in silico travel.

de Ruyck J, Brysbaert G, Blossey R, Lensink MF - Adv Appl Bioinform Chem (2016)

Summary of a classical SBDD approach.Abbreviation: SBDD, structure-based drug design.
© Copyright Policy
Related In: Results  -  Collection

License 1 - License 2
Show All Figures
getmorefigures.php?uid=PMC4930227&req=5

f1-aabc-9-001: Summary of a classical SBDD approach.Abbreviation: SBDD, structure-based drug design.
Mentions: Sequencing of the human genome has led to an increase in the number of new therapeutic targets for pharmaceutical research. In addition, high-throughput crystallography and nuclear magnetic resonance methods have been further developed and contributed to the acquisition of the atomic structures of proteins and protein–ligand complexes of an increasing level of detail.1 When the three-dimensional structure of the target, even from experiments or computing, exists, a frequently used technique to design inhibitor molecules is structure-based drug design (SBDD), which is depicted in Figure 1.

Bottom Line: Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights.At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design.This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.

View Article: PubMed Central - PubMed

Affiliation: University Lille, CNRS UMR8576 UGSF, Lille, France.

ABSTRACT
New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overview, we highlight three aspects of the use of molecular docking. First, we discuss the combination of molecular and quantum mechanics to investigate an unusual enzymatic mechanism of a flavoprotein. Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights. At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design. This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.

No MeSH data available.