Crystallographic and computational investigation of a bent-core Schiff base Ni(ii) complex with DNA and protein binding studies
description: 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 HOMOLUMO 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 (0.0750.188 M). Molecular docking further supports stable BSA binding (?8.52 kcal mol?1), highlighting the potential of this Ni(ii) system for biomolecular recognition. This journal is The Royal Society of Chemistry, 2026
creator: Alia, Kamrun Nahar; Debbarma, Bugra Koknarugmani; Nath, Sourav; Roy, Subhadip; Kennedy, Alan R.; Adhikari, Suman; Kumar, Malavika S.; Das, Avijit Kumar; Begum, Samiyara; Mohiuddin, Golam
source: RSC Advances;Volume;16;Issue;14;pp.12547-12557
publisher: Royal Society of Chemistry
date: 01-01-2026
rights: All Open Access; Gold Open Access; Green Open Access
relation: ISSN: 20462069; CODEN: RSCAC
format: online
language: English
type: Article
coverage: Alia K.N., Department of Chemistry, University of Science & Technology Meghalaya, Ri-Bhoi, Meghalaya, 793101, India; Debbarma B.K., Department of Chemistry, University of Science & Technology Meghalaya, Ri-Bhoi, Meghalaya, 793101, India; Nath S., Department of Chemistry and Vivekananda Centre for Research, Ramakrishna Mission Residential College, Narendrapur, Kolkata, 700103, India, Department of Chemistry, Govt. Degree College, Tripura(N), Dharmanagar, 799253, India; Roy S., Department of Chemistry, The ICFAI University Tripura, Kamalghat, Mohanpur, Tripura, Agartala, 799210, India; Kennedy A.R., Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Scotland, Glasgow, G1 1XL, United Kingdom; Adhikari S., Department of Chemistry, Govt. Degree College, Tripura(N), Dharmanagar, 799253, India; Kumar M.S., Department of Chemistry, Christ University, Hosur Road, Karnataka, Bangalore, 560029, India; Das A.K., Department of Chemistry, Christ University, Hosur Road, Karnataka, Bangalore, 560029, India; Begum S., Department of Chemistry, University of Science & Technology Meghalaya, Ri-Bhoi, Meghalaya, 793101, India; Mohiuddin G., Department of Chemistry, University of Science & Technology Meghalaya, Ri-Bhoi, Meghalaya, 793101, India