Role of homonuclear B–B/N–N bonds in DNA nucleobases adsorption on boron nitride fullerenes: Biosensor and drug transport implications

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-14 DOI:10.1016/j.comptc.2025.115188

Gabriel García-Laiton , Fernando Arcenio Zubieta López , Ehsan Shakerzadeh , Ernesto Chigo-Anota

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Abstract

The potential of boron nitride fullerenes (BNFs) as sensors or drug delivery platforms was investigated through the adsorption of DNA nucleobases (adenine, guanine, cytosine, and thymine) on B₁₂N₁₂-36HT (insulating) and B₁₂N₁₂-9HM (semiconducting) structures. Density Functional Theory (DFT) calculations with the HSEh1PBE functional and 6-311G(d,p) basis set were performed to analyze adsorption mechanisms, reactivity, and electronic properties in gas and aqueous phases. Cytosine and thymine formed covalent C=O–B bonds, while adenine and guanine exhibited NH–B interactions. Anionic states were dominated by dispersive NH–N and CH–N interactions, whereas cationic complexes displayed B–O/B–N bonding in gas and van der Waals forces in water. Quantum descriptors, such as adsorption energy, |HOMO-LUMO| gap, chemical potential, and work function, revealed that homonuclear BB and NN bonds significantly enhance adsorption strength, solubility, and conductivity. These findings underscore the potential of BNFs as platforms for biosensors and drug delivery.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.