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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
Abstract
Herein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate the Hirshfeld surfaces for each of the synthesized compounds. Furthermore, results of our docking studies indicated that synthesized derivatives are able to bind effectively to the active sites of selected enzymes and receptors involved in the hormone biosynthesis and signaling pathways, analogously to the native steroids.
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- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
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MOLECULES
no. 26,
ISSN: 1420-3049 - Language:
- English
- Publication year:
- 2021
- Bibliographic description:
- Daśko M., Dołęga A., Siedzielnik M., Biernacki K., Ciupak O., Rachoń J., Demkowicz S.: Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking// MOLECULES -Vol. 26,iss. 13 (2021), s.4059-
- DOI:
- Digital Object Identifier (open in new tab) 10.3390/molecules26134059
- Sources of funding:
- Verified by:
- Gdańsk University of Technology
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