Crystallographic and computational investigation of a bent-core Schiff base Ni( ii ) complex with DNA and protein binding studies

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Alia, Kamrun Nahar and Debbarma, Bugra Koknarugmani and Nath, Sourav and Roy, Subhadip and Kennedy, Alan R. and Adhikari, Suman and Kumar, Malavika S. and Das, Avijit Kumar and Begum, Samiyara and Mohiuddin, Golam (2026) Crystallographic and computational investigation of a bent-core Schiff base Ni( ii ) complex with DNA and protein binding studies. RSC Advances, 16 (14). pp. 12547-12557. ISSN 2046-2069 (https://doi.org/10.1039/d5ra07894f)

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Abstract

The rational design and synthesis of a three-ring bent-core Schiff base ligand, (E)-4-(trifluoromethyl)phenyl-3-((4-butoxy-2-hydroxybenzylidene)amino)-2-methylbenzoate (HL), and its mononuclear Ni(ii) complex, [Ni(L)2] (1), are described. The presence of a polar –CF3 group and a flexible butoxy chain imparts amphiphilic character to HL and induces aggregation-induced emission (AIE) behavior. Coordination with NiCl2 yields a square-planar complex, as confirmed by spectroscopic methods, single-crystal X-ray diffraction analysis, and topological analysis. Fluorescence and SEM studies substantiate the aggregation propensity of HL. Density functional theory (DFT) and natural bond orbital (NBO) analyses reveal pronounced ligand-to-metal charge transfer in (1) and a moderate HOMO–LUMO gap of 4.00 eV, indicative of kinetic stability and optoelectronic relevance. Complex (1) exhibits strong binding affinity toward duplex DNA and serum proteins (BSA and HSA), evidenced by red-shifted fluorescence enhancement at 475 nm and low detection limits (0.075–0.188 µM). Molecular docking further supports stable BSA binding (−8.52 kcal mol−1), highlighting the potential of this Ni(ii) system for biomolecular recognition.

ORCID iDs

Alia, Kamrun Nahar, Debbarma, Bugra Koknarugmani, Nath, Sourav, Roy, Subhadip, Kennedy, Alan R. ORCID logoORCID: https://orcid.org/0000-0003-3652-6015, Adhikari, Suman, Kumar, Malavika S., Das, Avijit Kumar, Begum, Samiyara and Mohiuddin, Golam;
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