Computational investigation of graphyne monolayer as a promising carrier for anticancer drug delivery

IF 3.1 4区生物学 Q2 BIOLOGY Computational Biology and Chemistry Pub Date : 2025-04-01 Epub Date: 2025-01-30 DOI:10.1016/j.compbiolchem.2025.108369

Ayman M. Al-Qaaneh , Munthar Kadhim Abosaoda , Lalji Baldaniya , Junainah Abd Hamid , A. Sabarivani , Rajashree Panigrahi , Aman Shankhyan , M.F. Alajmi , Mounir M. Bekhit

{"title":"Computational investigation of graphyne monolayer as a promising carrier for anticancer drug delivery","authors":"Ayman M. Al-Qaaneh , Munthar Kadhim Abosaoda , Lalji Baldaniya , Junainah Abd Hamid , A. Sabarivani , Rajashree Panigrahi , Aman Shankhyan , M.F. Alajmi , Mounir M. Bekhit","doi":"10.1016/j.compbiolchem.2025.108369","DOIUrl":null,"url":null,"abstract":"<div><div>The study employs density functional theory (DFT) to examine the drug-loading efficiency of graphyne (GYN) as a vehicle for the Tioguanine (TG) drug. The researchers analyzed the interaction energy, electrical properties of pure GYN, TG molecules, and TG@GYN complex to determine their effectiveness as a carrier. Configuration a, which utilized nitrogen and sulfur atoms in interactions, was deemed the most suitable among the three considered TG sites. Gas-phase interaction between TG drug and GYN resulted in an energy of adsorption about −1.64 eV. The study utilized non-covalent interaction (NCI) analysis to assess the interaction between GYN and TG drug, indicating weak forces of interaction in the TG@GYN complex. The HOMO-LUMO and charge-decomposition analysis described the transfer of charge from TG molecules to pure GYN during formation of TG@GYN. The results suggest that GYN could function as a promising candidate for carrying and delivering TG drug, leading to further research into similar 2D nanomaterials for drug transport applications.</div></div>","PeriodicalId":10616,"journal":{"name":"Computational Biology and Chemistry","volume":"115 ","pages":"Article 108369"},"PeriodicalIF":3.1000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Biology and Chemistry","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1476927125000295","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/30 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"BIOLOGY","Score":null,"Total":0}

引用次数: 0

Abstract

The study employs density functional theory (DFT) to examine the drug-loading efficiency of graphyne (GYN) as a vehicle for the Tioguanine (TG) drug. The researchers analyzed the interaction energy, electrical properties of pure GYN, TG molecules, and TG@GYN complex to determine their effectiveness as a carrier. Configuration a, which utilized nitrogen and sulfur atoms in interactions, was deemed the most suitable among the three considered TG sites. Gas-phase interaction between TG drug and GYN resulted in an energy of adsorption about −1.64 eV. The study utilized non-covalent interaction (NCI) analysis to assess the interaction between GYN and TG drug, indicating weak forces of interaction in the TG@GYN complex. The HOMO-LUMO and charge-decomposition analysis described the transfer of charge from TG molecules to pure GYN during formation of TG@GYN. The results suggest that GYN could function as a promising candidate for carrying and delivering TG drug, leading to further research into similar 2D nanomaterials for drug transport applications.

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

石墨烯单层作为抗癌药物递送载体的计算研究。

本研究采用密度泛函理论（DFT）考察了石墨炔（GYN）作为Tioguanine （TG）药物载体的载药效率。研究人员分析了纯GYN、TG分子和TG@GYN复合物的相互作用能、电学性质，以确定它们作为载体的有效性。构型a利用氮和硫原子相互作用，被认为是三个考虑的TG位点中最合适的。TG药物与GYN的气相相互作用导致吸附能约为-1.64 eV。该研究利用非共价相互作用（NCI）分析来评估GYN和TG药物之间的相互作用，表明TG@GYN复合物的相互作用力较弱。HOMO-LUMO和电荷分解分析描述了在TG@GYN形成过程中从TG分子到纯GYN的电荷转移。研究结果表明，GYN可以作为一种有希望的运载和递送TG药物的候选材料，从而进一步研究用于药物运输的类似二维纳米材料。

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分钟内获得全文去求助

来源期刊

Computational Biology and Chemistry 生物-计算机：跨学科应用

CiteScore

6.10

自引率

3.20%

发文量

142

审稿时长

24 days

期刊介绍： Computational Biology and Chemistry publishes original research papers and review articles in all areas of computational life sciences. High quality research contributions with a major computational component in the areas of nucleic acid and protein sequence research, molecular evolution, molecular genetics (functional genomics and proteomics), theory and practice of either biology-specific or chemical-biology-specific modeling, and structural biology of nucleic acids and proteins are particularly welcome. Exceptionally high quality research work in bioinformatics, systems biology, ecology, computational pharmacology, metabolism, biomedical engineering, epidemiology, and statistical genetics will also be considered. Given their inherent uncertainty, protein modeling and molecular docking studies should be thoroughly validated. In the absence of experimental results for validation, the use of molecular dynamics simulations along with detailed free energy calculations, for example, should be used as complementary techniques to support the major conclusions. Submissions of premature modeling exercises without additional biological insights will not be considered. Review articles will generally be commissioned by the editors and should not be submitted to the journal without explicit invitation. However prospective authors are welcome to send a brief (one to three pages) synopsis, which will be evaluated by the editors.