Article detail · 2022
Enzyme inhibition, molecular docking, and density functional theory studies of new thiosemicarbazones incorporating the 4‐hydroxy‐3,5‐dimethoxy benzaldehyde motif
- Year
- 2022
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue ARCHIV DER PHARMAZIE
- 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.
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Citations
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83 citations
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88 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
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