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Synthesis, structures, nuclease activity, cytotoxicity, DFT and molecular docking studies of two nitrato bridged homodinuclear (Cu-Cu, Zn-Zn) complexes containing 2,2?-bipyridine and a chalcone derivative

Gaur, Ruchi, Choubey, Diksha Kumari, Usman, Mohammad, Ward, Benjamin, Roy, Jagat Kumar and Mishra, Lallan 2017. Synthesis, structures, nuclease activity, cytotoxicity, DFT and molecular docking studies of two nitrato bridged homodinuclear (Cu-Cu, Zn-Zn) complexes containing 2,2?-bipyridine and a chalcone derivative. Journal of Photochemistry and Photobiology B: Biology 173 , pp. 650-660. 10.1016/j.jphotobiol.2017.07.005

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Abstract

Nitrato briged dinuclear complexes of type [Cu2(L)2(bpy)2(NO3)](NO3)·4H2O, 1 and [Zn2(L)2(bpy)2(NO3)](NO3)·4H2O, 2 (L = deprotonated form of free ligand LH, [1-(2-hydroxyphenyl)-3-(9-anthracenyl) propenone; bpy = 2,2′bipyridine] are synthesized and characterized using a battery of physicochemical techniques and X-ray crystallography. A distorted square pyramidal geometry is assigned to them with N2O3 coordination core around the metal ion. The co-ligand L binds the metal ions through its O,O' atoms in anti-syn mode. The metal centers in complexes 1 and 2 are separated via bridging nitrato group at a distance of 6.073 Å and 5.635 Å respectively. Their structures and absorption spectra are supported by the computational studies using density functional theory (DFT) and TD-DFT. Both complexes exhibit nuclease activity and cleave supercoiled (form I) DNA. The complex 1 preferentially binds major groove of DNA and follows an oxidative pathway whereas complex 2 binds with minor groove of DNA via hydrolytic pathway. Both complexes inhibit topoisomerase I relaxation activity with IC50 values of 7 and 35 μM. Molecular docking studies support the groove binding and topoisomerase I binding of the complexes. The complex 1 showed a significant cytotoxicity against HeLa cell lines (a cervical cancer cell lines) in vitro with IC50 value calculated as 2.9 ± 0.021 μM as compared to 28.2 ± 0. 044 μΜ for complex 2. Complex 2 induces the cell apoptosis at a later-stage as compared to complex 1. The cell apoptosis and topoisomerase inhibition by complexes enable them to be potential candidates as future anticancer drugs.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: Dinuclear complex; X-ray crystallography; DFT; DNA cleavage; Cytotoxicity; Molcular docking
Publisher: Elsevier
ISSN: 1011-1344
Date of First Compliant Deposit: 18 July 2017
Date of Acceptance: 5 July 2017
Last Modified: 13 Aug 2019 13:00
URI: http://orca.cf.ac.uk/id/eprint/102534

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