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Novel triazole bridged quinoline-anthracene derivatives: synthesis, characterization, molecular docking, evaluation of electronic and enzyme inhibitory properties.
- Source :
-
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Nov 20, pp. 1-16. Date of Electronic Publication: 2023 Nov 20. - Publication Year :
- 2023
- Publisher :
- Ahead of Print
-
Abstract
- Two novel quinoline-anthracene conjugates comprising styrylquinoline and anthracene moieties linked by triazole bridges were designed and synthesized in good yields. These molecules were determined for some metabolic enzymes activities. Results indicated that the synthetic molecules exhibited powerful inhibitory actions against all aims as compared to the control molecules. K <subscript>i</subscript> values of novel compound QA-1 for hCA I, hCA II, AChE, and α -glycosidase enzymes were obtained of 20.18 ± 2.46 µM, 14.63 ± 1.14 µM, 71.48 ± 7.76 nM, 401.35 ± 36.84 nM, respectively. Both compounds showed promising candidate complexes for drug development with considerable in vitro different enzymes inhibitory activities. The binding conformations patterns and interaction of QA-1 and QA-2 compounds with α-glucosidase, acetycholinesterase, carbonic anhydrase-I and carbonic anhydrase-II enzymes were investigated through molecular docking profiles. The docking outputs are consistent with the Ki and IC <subscript>50</subscript> values of novel compounds. Three dimensional geometries and electronic properties of the title compounds were obtained by the applicational computational approach at B3LYP/6-31++G(d,p) level of theory.Communicated by Ramaswamy H. Sarma.
Details
- Language :
- English
- ISSN :
- 1538-0254
- Database :
- MEDLINE
- Journal :
- Journal of biomolecular structure & dynamics
- Publication Type :
- Academic Journal
- Accession number :
- 37982719
- Full Text :
- https://doi.org/10.1080/07391102.2023.2283870