磺胺吡啶在氮化硼和CSi纳米笼上吸附的计算研究：对水环境中药物-纳米载体相互作用的见解

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-05-12 DOI:10.1016/j.comptc.2025.115279

Ashraf Sadat Ghasemi, S.M. Mousavi-khoshdel, Mohammad Amir Saadatinasab

{"title":"磺胺吡啶在氮化硼和CSi纳米笼上吸附的计算研究：对水环境中药物-纳米载体相互作用的见解","authors":"Ashraf Sadat Ghasemi, S.M. Mousavi-khoshdel, Mohammad Amir Saadatinasab","doi":"10.1016/j.comptc.2025.115279","DOIUrl":null,"url":null,"abstract":"<div><div>Effective drug delivery is essential for optimizing cancer treatment, ensuring precise transport and controlled release of therapeutic agents to target tissues. In this study, the interaction of sulfasalazine with fullerene-like boron nitride (BN) and silicon carbide (CSi) nano-carriers as B30N30, B35N35, C30Si30, and C35Si35 cages was investigated using density functional theory (DFT) calculations at the mPW1PW91/cc-PVDZ level. The structural geometry of drugs, nanocages, and their complexes, along with the adsorption energy, frontier molecular orbitals (FMO), chemical potential, hardness and softness, AIM topological parameters, non-covalent interactions (NCI), independent gradient model (IGM) and optical properties in the ultraviolet-visible and infrared regions were analyzed to assess their potential for targeted drug delivery. Based on the findings of this study, CSi-based nanocages, particularly C30Si30 (aq), emerge as promising candidates for sulfasalazine delivery. Its strong binding affinity enhances drug stability, while its structural and electronic properties facilitate controlled and efficient transport to the target tissue.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1250 ","pages":"Article 115279"},"PeriodicalIF":3.0000,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational investigation of sulfasalazine adsorption on BN and CSi nanocages: Insights into drug-nanocarrier interactions in aqueous environment\",\"authors\":\"Ashraf Sadat Ghasemi, S.M. Mousavi-khoshdel, Mohammad Amir Saadatinasab\",\"doi\":\"10.1016/j.comptc.2025.115279\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Effective drug delivery is essential for optimizing cancer treatment, ensuring precise transport and controlled release of therapeutic agents to target tissues. In this study, the interaction of sulfasalazine with fullerene-like boron nitride (BN) and silicon carbide (CSi) nano-carriers as B30N30, B35N35, C30Si30, and C35Si35 cages was investigated using density functional theory (DFT) calculations at the mPW1PW91/cc-PVDZ level. The structural geometry of drugs, nanocages, and their complexes, along with the adsorption energy, frontier molecular orbitals (FMO), chemical potential, hardness and softness, AIM topological parameters, non-covalent interactions (NCI), independent gradient model (IGM) and optical properties in the ultraviolet-visible and infrared regions were analyzed to assess their potential for targeted drug delivery. Based on the findings of this study, CSi-based nanocages, particularly C30Si30 (aq), emerge as promising candidates for sulfasalazine delivery. Its strong binding affinity enhances drug stability, while its structural and electronic properties facilitate controlled and efficient transport to the target tissue.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1250 \",\"pages\":\"Article 115279\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-05-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X25002154\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X25002154","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

有效的药物输送对于优化癌症治疗至关重要，确保治疗剂精确运输和控制释放到靶组织。本研究采用密度泛函理论（DFT）在mPW1PW91/cc-PVDZ水平上研究了磺胺吡啶与类富勒烯氮化硼（BN）和碳化硅（CSi）纳米载体B30N30、B35N35、C30Si30和C35Si35笼的相互作用。分析了药物、纳米笼及其配合物的结构几何、吸附能、前沿分子轨道（FMO）、化学势、硬度和柔软度、AIM拓扑参数、非共价相互作用（NCI）、独立梯度模型（IGM）和紫外-可见和红外区的光学性质，以评估其靶向给药的潜力。基于本研究的发现，基于csi的纳米笼，特别是C30Si30 (aq)，成为递送磺胺嘧啶的有希望的候选者。其强大的结合亲和力增强了药物的稳定性，而其结构和电子特性有助于控制和有效地运输到目标组织。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Computational investigation of sulfasalazine adsorption on BN and CSi nanocages: Insights into drug-nanocarrier interactions in aqueous environment

Effective drug delivery is essential for optimizing cancer treatment, ensuring precise transport and controlled release of therapeutic agents to target tissues. In this study, the interaction of sulfasalazine with fullerene-like boron nitride (BN) and silicon carbide (CSi) nano-carriers as B₃₀N₃₀, B₃₅N₃₅, C₃₀Si₃₀, and C₃₅Si₃₅ cages was investigated using density functional theory (DFT) calculations at the mPW1PW91/cc-PVDZ level. The structural geometry of drugs, nanocages, and their complexes, along with the adsorption energy, frontier molecular orbitals (FMO), chemical potential, hardness and softness, AIM topological parameters, non-covalent interactions (NCI), independent gradient model (IGM) and optical properties in the ultraviolet-visible and infrared regions were analyzed to assess their potential for targeted drug delivery. Based on the findings of this study, CSi-based nanocages, particularly C₃₀Si₃₀ (aq), emerge as promising candidates for sulfasalazine delivery. Its strong binding affinity enhances drug stability, while its structural and electronic properties facilitate controlled and efficient transport to the target tissue.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.