Article 2024 · 9 citations

Organohalogen chalcones: design, synthesis, ADMET prediction, molecular dynamics study and inhibition effect on acetylcholinesterase and carbonic anhydrase

Aydin, Busra Ozturk, Anil, Derya Aktas, Demir, Yeliz, Alagoz, Mehmet Abdullah

Abstract

In an effort to discover potential acetylcholinesterase (AChE) and carbonic anhydrase (CA) inhibitors, a novel series of organohalogen chalcone derivatives (12-20, 23-30) was synthesized, and their chemical structures were characterized by spectral analysis. They showed a highly potent inhibition effect on AChE and hCAs (Ki values range from 5.07 +/- 0.062 to 65.53 +/- 4.36 nM for AChE, 13.54 +/- 2.55 to 94.11 +/- 10.39 nM for hCA I, and 5.21 +/- 0.54 to 57.44 +/- 3.12 nM for hCA II). In addition, the chalcone derivatives with the highest inhibitor score docked into the active site of the indicated metabolic enzyme receptors, and their absorption, metabolism, and toxic properties were evaluated according to ADMET's estimation.Compounds 16 and 19 exhibited the highest inhibition score, emerged as lead compounds, and inspired the development of more potent compounds.

Keywords

Organohalogen chalcone Acetylcholinesterase Carbonic anhydrase ADMET ANTIPROLIFERATIVE ACTIVITY IN-VITRO DERIVATIVES SERIES

WoS Categories

Biochemistry & Molecular Biology Chemistry, Applied Chemistry, Medicinal Chemistry, Multidisciplinary

Sustainable Development Goals

Good Health and Well-being

Citation

Journal: MOLECULAR DIVERSITY
Year: 2024
Volume: 28
Issue: 6
Pages: 3739-3755
ISSN: 1381-1991
eISSN: 1573-501X
DOI: 10.1007/s11030-023-10774-9
WoS UID: WOS:001135572800001

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