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 ORCID: https://orcid.org/0000-0003-1406-5940, 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:	15 Nov 2024 03:00
URI:	https://orca.cardiff.ac.uk/id/eprint/102534

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