Oxoperoxovanadium Complexes of Hetero Ligands: X-Ray Crystal Structure, Density Functional Theory, and Investigations on DNA/BSA Interactions, Cytotoxic, and Molecular Docking Studies

Saraswathi Kothandan; Krishnan Thirumoorthy; Antonio Rodríguez-Diéguez; Angappan Sheela

doi:10.1155/2022/8696420

Oxoperoxovanadium Complexes of Hetero Ligands: X-Ray Crystal Structure, Density Functional Theory, and Investigations on DNA/BSA Interactions, Cytotoxic, and Molecular Docking Studies

Bioinorg Chem Appl. 2022 Aug 17:2022:8696420. doi: 10.1155/2022/8696420. eCollection 2022.

Authors

Saraswathi Kothandan¹, Krishnan Thirumoorthy¹, Antonio Rodríguez-Diéguez², Angappan Sheela¹

Affiliations

¹ Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology, Vellore-632014, India.
² Department of Inorganic Chemistry, Faculty of Science, University of Granada, Av/Severo Ochoa s/n, Granada 18071, Spain.

Abstract

Oxoperoxovanadium (V) complexes [VO (O)₂ (nf) (bp)] (1) and [VO (O)₂ (ox) (bp)] (2) based on 5-nitro-2-furoic acid (nf), oxine (ox) and 2, 2' bipyridine (bp) bidentate ligands have been synthesized and characterized by FT-IR, UV-visible, mass, and NMR spectroscopic techniques. The structure of complex 2 shows distorted pentagonal-bipyramidal geometry, as confirmed by a single-crystal XRD diffraction study. The interactions of complexes with bovine serum albumin (BSA) and calf thymus DNA (CT-DNA) are investigated using UV-visible and fluorescence spectroscopic techniques. It has been observed that CT-DNA interacts with complexes through groove binding mode and the binding constants for complexes 1 and 2 are 8.7 × 10³ M^-1 and 8.6 × 10³ M^-1, respectively, and BSA quenching constants for complexes 1 and 2 are 0.0628 × 10⁶ M^-1 and 0.0163 × 10⁶ M^-1, respectively. The ability of complexes to cleave DNA is investigated using the gel electrophoresis method with pBR322 plasmid DNA. Furthermore, the cytotoxic effect of the complexes is evaluated against the HeLa cell line using an MTT assay. The complexes are subjected to density functional theory calculations to gain insight into their molecular geometries and are in accordance with the results of docking studies. Furthermore, based on molecular docking studies, the intermolecular interactions responsible for the stronger binding affinities between metal complexes and DNA are discussed.