Protein Homology Modeling for Effective Drug Design.

Molecular Dynamics Simulation Structural Homology, Protein Drug Design Models, Chemical Catalytic Domain Protein Conformation
Drug design Fragment screening Homology modeling Molecular dynamics Multi-drug resistance

Journal

Methods in molecular biology (Clifton, N.J.)
ISSN: 1940-6029
Titre abrégé: Methods Mol Biol
Pays: United States
ID NLM: 9214969

Informations de publication

Date de publication:
2023
Historique:
entrez: 24 3 2023
pubmed: 25 3 2023
medline: 28 3 2023
Statut: ppublish

Résumé

The effective drug design, especially for combating the multi-drug-resistant bacterial pathogens, requires more and more sophisticated procedures to obtain novel lead-like compounds. New classes of enzymes should be explored, especially those that help bacteria overcome existing treatments. The homology modeling is useful in obtaining the models of new enzymes; however, the active sites of them are sometimes present in closed conformations in the crystal structures, not suitable for drug design purposes. In such difficult cases, the combination of homology modeling, molecular dynamics simulations, and fragment screening can give satisfactory results.

Identifiants

DOI: 10.1007/978-1-0716-2974-1_18 PMID: 36959456
pubmed: 36959456
doi: 10.1007/978-1-0716-2974-1_18
doi:

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

329-337

Informations de copyright

© 2023. Springer Science+Business Media, LLC, part of Springer Nature.

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Auteurs

Natalia Gniado (N)

Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland.
Department of Molecular Microbiology, Biological and Chemical Research Centre, Faculty of Biology, University of Warsaw, Warsaw, Poland.

Agata Krawczyk-Balska (A)

Department of Molecular Microbiology, Biological and Chemical Research Centre, Faculty of Biology, University of Warsaw, Warsaw, Poland.

Pakhuri Mehta (P)

Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland.

Przemysław Miszta (P)

Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland.

Sławomir Filipek (S)

Faculty of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Warsaw, Poland. sh.filipek@uw.edu.pl.

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Protein Homology Modeling for Effective Drug Design.
questionsmedicales.fr › Phénomènes génétiques › Similitude structurale de protéines › Protein Homology Modeling for Effective Drug Design.
questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Conception de médicament › Protein Homology Modeling for Effective Drug Design.
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles chimiques › Protein Homology Modeling for Effective Drug Design.
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Conformation des protéines › Éléments structuraux des protéines › Domaine catalytique › Protein Homology Modeling for Effective Drug Design.
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Conformation des protéines › Protein Homology Modeling for Effective Drug Design.