Article detail · 2023
Enzyme inhibition, molecular docking, and density functional theory studies of new thiosemicarbazones incorporating the 4‐hydroxy‐3,5‐dimethoxy benzaldehyde motif
Journal
WileyISSN 0365-6233
The ISSN points to another catalog journal; the name is from the YÖKSİS record.
- Year
- 2023
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue Wiley
- Catalog match (ISSN) Archiv der Pharmazie
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
OpenAlex · English
Abstract New Schiff base‐bearing thiosemicarbazones (1–13) were obtained from 4‐hydroxy‐3,5‐dimethoxy benzaldehyde and various isocyanates. The structures of the synthesized molecules were elucidated in detail. Density functional theory calculations were also performed to determine the spectroscopic properties of the compounds. Moreover, the enzyme inhibition activities of these compounds were investigated. They showed highly potent inhibition effects on acetylcholinesterase (AChE) and human carbonic anhydrases (hCAs) (KI values are in the range of 51.11 ± 6.01 to 278.10 ± 40.55 nM, 60.32 ± 9.78 to 300.00 ± 77.41 nM, and 64.21 ± 9.99 to 307.70 ± 61.35 nM for AChE, hCA I, and hCA II, respectively). In addition, molecular docking studies were performed, confirmed by binding affinities studies of the most potent derivatives.
Topics
Citations
OpenAlex cited_by_count. Not a WoS or Scopus citation count; those sources have no separate column here.
84 citations
OpenAlex cited_by_count (cache / database)
88 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
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- A novel series of thiosemicarbazone hybrid scaffolds: Design, synthesis, DFT studies, metabolic enzyme inhibition properties, and molecular docking calculations 2023
- A novel series of thiosemicarbazone hybrid scaffolds: Design, synthesis, DFT studies, metabolic enzyme inhibition properties, and molecular docking calculations 2023