Targeting CYP51 for drug design by the contributions of molecular modeling
© 2016 Société Française de Pharmacologie et de Thérapeutique..
CYP51 is an enzyme of sterol biosynthesis pathway present in animals, plants, protozoa and fungi. This enzyme is described as an important drug target that is still of interest. Therefore, in this work, we reviewed the structure and function of CYP51 and explored the molecular modeling approaches for the development of new antifungal and antiprotozoans that target this enzyme. Crystallographic structures of CYP51 of some organisms have already been described in the literature, which enable the construction of homology models of other organisms' enzymes and molecular docking studies of new ligands. The binding mode and interactions of some new series of azoles with antifungal or antiprotozoan activities has been studied and showed important residues of the active site. Molecular modeling is an important tool to be explored for the discovery and optimization of CYP51 inhibitors with better activities, pharmacokinetics, and toxicological profiles.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2017 |
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| Erschienen: |
2017 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:31 |
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| Enthalten in: |
Fundamental & clinical pharmacology - 31(2017), 1 vom: 09. Feb., Seite 37-53 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Rabelo, Vitor W [VerfasserIn] |
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| Links: |
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| Themen: |
14-alpha Demethylase Inhibitors |
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| Anmerkungen: |
Date Completed 17.05.2017 Date Revised 10.12.2019 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1111/fcp.12230 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM263084604 |
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| 520 | |a © 2016 Société Française de Pharmacologie et de Thérapeutique. | ||
| 520 | |a CYP51 is an enzyme of sterol biosynthesis pathway present in animals, plants, protozoa and fungi. This enzyme is described as an important drug target that is still of interest. Therefore, in this work, we reviewed the structure and function of CYP51 and explored the molecular modeling approaches for the development of new antifungal and antiprotozoans that target this enzyme. Crystallographic structures of CYP51 of some organisms have already been described in the literature, which enable the construction of homology models of other organisms' enzymes and molecular docking studies of new ligands. The binding mode and interactions of some new series of azoles with antifungal or antiprotozoan activities has been studied and showed important residues of the active site. Molecular modeling is an important tool to be explored for the discovery and optimization of CYP51 inhibitors with better activities, pharmacokinetics, and toxicological profiles | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Review | |
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| 700 | 1 | |a Santos, Taísa F |e verfasserin |4 aut | |
| 700 | 1 | |a Terra, Luciana |e verfasserin |4 aut | |
| 700 | 1 | |a Santana, Marcos V |e verfasserin |4 aut | |
| 700 | 1 | |a Castro, Helena C |e verfasserin |4 aut | |
| 700 | 1 | |a Rodrigues, Carlos R |e verfasserin |4 aut | |
| 700 | 1 | |a Abreu, Paula A |e verfasserin |4 aut | |
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