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Synthesis and bioactivity of heteroleptic Ni(II) and Cu(II) complexes: insights from computational studies

Lookup NU author(s): Dr Shambhavee Annurakshita

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Abstract

© 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies. Heteroleptic metal complex design offers an effective strategy for developing multifunctional bioactive agents. In this study, two Ni(II) and Cu(II) complexes with pentan-2,4‑dione and quinolin-8-ol ligands, [C₁₄H₁₅NMO₃] (M = Ni, Cu), were synthesized and thoroughly characterized. Elemental analysis, FT-IR, UV–Vis, powder XRD, titrimetric, thermal, molar conductance, and magnetic susceptibility studies confirmed square planar geometries for both complexes. In vitro assays demonstrated concentration-dependent antioxidant activity, with the Ni(II) complex showing superior DPPH radical-scavenging efficiency compared to the Cu(II) analogue and free ligands. Both complexes exhibited broad-spectrum antimicrobial activity against Gram-positive (Staphylococcus aureus, Bacillus subtilis), Gram-negative (Escherichia coli, Vibrio cholerae), and fungal strains (Aspergillus niger, Candida albicans). Computational investigations, including molecular docking and molecular dynamics simulations (RMSD, Rg, RMSF), revealed strong and stable interactions with key biological targets such as DNA gyrase, CYP51 (14α-demethylase), and superoxide dismutase, with the Cu(II) complex showing higher binding affinity. Overall, this integrated study highlights the potential of these complexes as dual-function antioxidant and antimicrobial agents, emphasizing the crucial role of the central metal ion in modulating bioactivity.

Publication metadata

Author(s): Kolhe N, Annurakshita S, Chaudhari S, Tamboli Y, Khan A, Shende K, Choudhari P, Parihar VS

Publication type: Article

Publication status: Published

Journal: Journal of Molecular Structure

Year: 2026

Volume: 1373

Print publication date: 25/10/2026

Online publication date: 03/06/2026

Acceptance date: 02/06/2026

ISSN (print): 0022-2860

ISSN (electronic): 1872-8014

Publisher: Elsevier BV

URL: https://doi.org/10.1016/j.molstruc.2026.146739

DOI: 10.1016/j.molstruc.2026.146739

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