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 : 2025-06-01 Epub 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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同核B-B / N-N键在氮化硼富勒烯上DNA核碱基吸附中的作用：生物传感器和药物运输意义

通过DNA核碱基（腺嘌呤、鸟嘌呤、胞嘧啶和胸腺嘧啶）在B12N12-36HT（绝缘）和B12N12-9HM（半导体）结构上的吸附，研究了氮化硼富勒烯（bnf）作为传感器或药物递送平台的潜力。采用HSEh1PBE泛函和6-311G（d,p）基集进行密度泛函理论（DFT）计算，分析其在气相和水相中的吸附机理、反应性和电子性质。胞嘧啶和胸腺嘧啶形成共价C= O-B键，而腺嘌呤和鸟嘌呤则表现出NH-B相互作用。阴离子态以分散的NH-N和CH-N相互作用为主，而阳离子配合物在气体中表现为B-O / B-N键，在水中表现为范德华力。吸附能、|HOMO-LUMO|间隙、化学势和功函数等量子描述符表明，同核BB和NN键显著提高了吸附强度、溶解度和电导率。这些发现强调了bnf作为生物传感器和药物输送平台的潜力。

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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.