1. Design, synthesis, characterization, crystal structure, in silico studies, and inhibitory properties of the PEPPSI type Pd(II)NHC complexes bearing chloro/fluorobenzyl group.
- Author
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Gök Y, Taslimi P, Şen B, Bal S, Aktaş A, Aygün M, Sadeghi M, and Gülçin İ
- Subjects
- Acetylcholinesterase metabolism, Cholinesterase Inhibitors chemistry, Molecular Docking Simulation, Molecular Structure, Carbonic Anhydrase Inhibitors chemistry, Structure-Activity Relationship, Butyrylcholinesterase metabolism, Carbonic Anhydrases metabolism
- Abstract
This work contains synthesis, characterization, crystal structure, and biological activity of a new series of the PEPPSI type Pd(II)NHC complexes [(NHC)Pd(II)(3-Cl-py)]. NMR, FTIR, and elemental analysis techniques were used to characterize all (NHC)Pd(II)(3-Cl-py) complexes. Also, molecular and crystal structures of complex 1c were established by single-crystal X-ray diffraction. Regarding the X-ray studies, the palladium(II) atom has a slightly distorted square-planar coordination environment. Additionally, the enzyme inhibitory effect of new (NHC)Pd(II)(3-Cl-py) complexes (1a-1g) was studied. They exhibited highly potent inhibition effect on acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and carbonic anhydrases (hCAs) (Ki values are in the range of 0.08 ± 0.01 to 0.65 ± 0.06 µM, 10.43 ± 0.98 to 22.48 ± 2.01 µM, 6.58 ± 0.30 to 10.88 ± 1.01 µM and 6.34 ± 0.37 to 9.02 ± 0.72 µM for AChE, BChE, hCA I, and hCA II, respectively). Based on the molecular docking, among the seven synthesized complexes, 1c, 1b, 1e, and 1a significantly inhibited AChE, BChE, hCA I, and hCA II enzymes, respectively. The findings highpoint that (NHC)Pd(II)(3-Cl-py) complexes can be considered as possible inhibitors via metabolic enzyme inhibition., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Inc. All rights reserved.)
- Published
- 2023
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