氮掺杂C24富勒烯性质的理论评价及其与两种金刚烷衍生物抗病毒药物的相互作用

Q3 Chemistry Chemistry Pub Date : 2023-11-02 DOI:10.3390/chemistry5040157
Oana-Raluca Pop, Adina Căta, Ioana Maria Carmen Ienașcu
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引用次数: 0

摘要

在富勒烯的结构中用杂原子取代碳使得获得具有可调性质的化合物成为可能。研究了氮杂取代对C24富勒烯的影响,并进行了HF和DFT计算的比较。提出了不同的取代模式,并对C22N2和C20N4结构进行了表征。计算了化学势、硬度、HOMO-LUMO间隙和单重态-三重态间隙等全局反应性描述符。利用离域指数和NICS(0)指数等芳香性描述符对所研究的富勒烯的每个六元环进行表征。通过分子对接研究,评估了aza-富勒烯作为两种金刚烷衍生抗病毒药物的药物传递系统的可能性。具有明显疏水性的富勒烯获得了最好的效果,抗病毒药物的有利构型是朝向由富勒烯的碳原子组成的一侧的构型。
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Theoretical Evaluation of the Properties of Nitrogen-Doped C24 Fullerenes and Their Interactions with Two Adamantane-Derived Antivirals
The replacement of carbon with a heteroatom within the structure of a fullerene gives the possibility of obtaining compounds with adjustable properties. The influence of aza-substitution on C24 fullerenes was investigated and a comparison of HF and DFT calculations was performed. Various substitution patterns were proposed and the characterization of C22N2 and C20N4 structures was performed. Global reactivity descriptors like chemical potential, hardness, HOMO–LUMO gap and singlet–triplet gap were computed. Aromaticity descriptors like delocalization indices and NICS(0) index were employed for the characterization of each six-membered ring of the studied fullerenes. The possible use of aza-fullerenes as drug delivery systems for two adamantane-derived antivirals was evaluated through molecular docking studies. The best results were obtained for the fullerenes with a pronounced hydrophobic character, the favored configuration of the antiviral drugs being the one oriented toward the side consisting of carbon atoms of the fullerenes.
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来源期刊
CiteScore
2.50
自引率
0.00%
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审稿时长
11 weeks
期刊介绍: Chemistry—A European Journal is a truly international journal with top quality contributions (2017 ISI Impact Factor: 5.16). It publishes a wide range of outstanding Reviews, Minireviews, Concepts, Full Papers, and Communications from all areas of chemistry and related fields.
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