ItemArticle

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

Title
Crystallographic and computational investigation of a bent-core Schiff base Ni(ii) complex with DNA and protein binding studies
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
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
Source
RSC Advances;Volume;16;Issue;14;pp.12547-12557
Date
01-01-2026
Publisher
Royal Society of Chemistry
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
Rights
All Open Access; Gold Open Access; Green Open Access
Relation
ISSN: 20462069; CODEN: RSCAC
Format
online
Language
English
Type
Article

Citation

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, “Crystallographic and computational investigation of a bent-core Schiff base Ni(ii) complex with DNA and protein binding studies,” CHRIST (Deemed To Be University) Institutional Repository, accessed June 18, 2026, https://archives.christuniversity.in/items/show/22588.

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