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Designing and Exploration of the Biological Potentials of Novel Centrosymmetric Heteroleptic Copper(II) Carboxylates

Copper(II) complexes with a general formula [Cu<sub>2</sub>(3,4-F<sub>2</sub>C<sub>6</sub>H<sub>3</sub>CH<sub>2</sub>COO)<sub>4</sub>(L)<sub>2</sub>], where L = 2-methylpyridine (<b>1</b>) and 3-methylpyr...

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Bibliographic Details
Main Authors:	Viola (Author), Niaz Muhammad (Author), Awal Noor (Author), Muhammad Sirajuddin (Author), Maciej Kubicki (Author), Shahnaz Rahim (Author), Abdus Samad (Author), Shaukat Shujah (Author), Abdul Wadood (Author), Saqib Ali (Author)
Format:	Book
Published:	MDPI AG, 2023-10-01T00:00:00Z.
Subjects:	article
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Summary:	Copper(II) complexes with a general formula [Cu<sub>2</sub>(3,4-F<sub>2</sub>C<sub>6</sub>H<sub>3</sub>CH<sub>2</sub>COO)<sub>4</sub>(L)<sub>2</sub>], where L = 2-methylpyridine (<b>1</b>) and 3-methylpyridine (<b>2</b>), are reported here. The FTIR spectra of the complexes confirmed the bridging bidentate coordination mode of the carboxylate ligand. The low (475 and 449 cm<sup>−1</sup>) and strong (727 & 725 cm<sup>−1</sup>) intensity bands in the FTIR spectra, due to Cu-N stretches and pyridyl ring vibrations, confirmed coordination of the 2-/3-methyl pyridine co-ligands in complexes <b>1</b> and <b>2</b>, respectively. A binuclear paddlewheel structural arrangement with a square pyramidal geometry was confirmed for copper atoms in the complexes via single-crystal X-ray analysis. The DPPH, <sup>•</sup>OH radical, and α-amylase enzyme inhibition assays showed higher activities for the complexes than for the free ligand acid. The binding constant (K<sub>b</sub> = 1.32 × 10<sup>5</sup> for <b>1</b> and 5.33 × 10<sup>5</sup> for <b>2</b>) calculated via UV-VIS absorption measurements and docking scores (−6.59 for <b>1</b> and −7.43 for <b>2</b>) calculated via molecular docking showed higher SS-DNA binding potential for <b>2</b> compared to <b>1</b>. Viscosity measurement also reflected higher DNA binding ability for <b>2</b> than <b>1</b>. Both complexes <b>1</b> and <b>2</b> (docking scores of −7.43 and −6.95, respectively) were found to be more active inhibitors than the free ligand acid (docking score of −5.5159) against the target α-amylase protein. This in silico study has shown that the herein reported compounds follow the rules of drug-likeness and exhibit good potential for bioavailability.
Item Description:	10.3390/ph16101462 1424-8247