DFT study of functionalized γ-graphyne quantum dot as pH-sensitive nanocarrier for berberine anticancer drug

IF 2.8 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2026-04-01 Epub Date: 2025-11-25 DOI:10.1016/j.chemphys.2025.113038

A. Bourfoune , L.B. Drissi

{"title":"DFT study of functionalized γ-graphyne quantum dot as pH-sensitive nanocarrier for berberine anticancer drug","authors":"A. Bourfoune , L.B. Drissi","doi":"10.1016/j.chemphys.2025.113038","DOIUrl":null,"url":null,"abstract":"<div><div>To address berberine’s low bioavailability and Dose-Limiting Toxicity, we loaded it onto a hexagonal <span><math><mi>γ</mi></math></span>-Gy (<span><math><mi>γ</mi></math></span>-graphyne) quantum dot, known as graphyne spoked wheel, and analyzed the complex via DFT calculations. Adsorption energy in the gas phase (–1.70 eV) confirms effective drug loading. Furthermore, thermodynamic values (<span><math><mrow><mi>Δ</mi><mi>H</mi></mrow></math></span> = –2.18 eV, <span><math><mrow><mi>Δ</mi><mi>G</mi></mrow></math></span> = –1.36 eV) show exothermic, spontaneous binding under physiological conditions. Negative adsorption energy in water suggest stability during bloodstream circulation without premature release. Moreover, the increased dipole moments (up to 14.02 D) imply enhanced mobility and solubility, while FMO, DOS, and PDOS analyses reveal charge transfer from berberine to the dot. QTAIM, ELF and NCI analyses demonstrate noncovalent interactions that support controlled release. Functionalization with amine (NH<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) and carboxyl (COOH) groups adds pH sensitivity: significant binding at physiological pH, and shifts to 2.32 eV in acidic tumor environments, enabling targeted release. These results support functionalized <span><math><mi>γ</mi></math></span>-graphyne as a pH-responsive nanocarrier for precision cancer drug delivery.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"603 ","pages":"Article 113038"},"PeriodicalIF":2.8000,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425004392","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/11/25 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

To address berberine’s low bioavailability and Dose-Limiting Toxicity, we loaded it onto a hexagonal

γ

-Gy (

γ

-graphyne) quantum dot, known as graphyne spoked wheel, and analyzed the complex via DFT calculations. Adsorption energy in the gas phase (–1.70 eV) confirms effective drug loading. Furthermore, thermodynamic values (

Δ H

= –2.18 eV,

Δ G

= –1.36 eV) show exothermic, spontaneous binding under physiological conditions. Negative adsorption energy in water suggest stability during bloodstream circulation without premature release. Moreover, the increased dipole moments (up to 14.02 D) imply enhanced mobility and solubility, while FMO, DOS, and PDOS analyses reveal charge transfer from berberine to the dot. QTAIM, ELF and NCI analyses demonstrate noncovalent interactions that support controlled release. Functionalization with amine (NH

_{2}

) and carboxyl (COOH) groups adds pH sensitivity: significant binding at physiological pH, and shifts to 2.32 eV in acidic tumor environments, enabling targeted release. These results support functionalized

γ

-graphyne as a pH-responsive nanocarrier for precision cancer drug delivery.

查看原文本刊更多论文

功能化γ-石墨烯量子点作为小檗碱抗癌药物ph敏感纳米载体的DFT研究

为了解决小檗碱的低生物利用度和剂量限制性毒性，我们将其加载到六边形γ-Gy （γ-石墨炔）量子点上，称为石墨炔轮辐轮，并通过DFT计算分析了配合物。气相吸附能（-1.70 eV）证实有效载药。此外，热力学值（ΔH = -2.18 eV， ΔG = -1.36 eV）显示生理条件下的放热自发结合。在水中的负吸附能表明在血液循环中稳定而不会过早释放。此外，偶极矩的增加（高达14.02 D）意味着迁移率和溶解度的增强，而FMO， DOS和PDOS分析显示黄连素向点的电荷转移。QTAIM， ELF和NCI分析表明非共价相互作用支持控释。与胺（NH2）和羧基（COOH）基团的功能化增加了pH敏感性：在生理pH下显着结合，并在酸性肿瘤环境中转移到2.32 eV，从而实现靶向释放。这些结果支持功能化γ-石墨炔作为ph响应的纳米载体用于精确的癌症药物递送。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.