Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis,Crystal Structures Determination,Hirshfeld Surfaces Analysis and Molecular Docking |
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| Authors: | Mateusz Da ko Anna Do&#x;&#x;ga Magdalena Siedzielnik Karol Biernacki Olga Ciupak Janusz Rachon Sebastian Demkowicz |
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| Institution: | 1.Department of Inorganic Chemistry, Faculty of Chemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-233 Gdańsk, Poland; (A.D.); (M.S.);2.Department of Organic Chemistry, Faculty of Chemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-233 Gdańsk, Poland; (K.B.); (O.C.); (J.R.); (S.D.) |
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| 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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| Keywords: | triazoles hormone analogs drug design crystal structures Hirshfeld surface molecular docking |
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