Dopamine delivery systems based on C60 and C24 with B and N as substituents

IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Ana Martínez
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引用次数: 0

Abstract

Two different options as potential dopamine delivery systems were investigated in this study: fullerene C60- and C24-like structures. The systems being investigated include C60, C59X, C58X2, C24, C23X, and C22X2 (X represents B or N). Electron donor acceptor capacity and interaction energies were reported. Systems with one B are better electron acceptors than those with one N. The interaction of compounds containing B with dopamine is more favorable than the interaction of systems containing N. For a dopamine delivery system, at least two conditions are necessary. The first is the stability of the carrier-dopamine compound. This condition is fulfilled because C60-based heterofullerenes with B and dopamine form stable structures. Also, dopamine with C24-based structures containing B or N form stable structures. The second is that the interaction energy should be lower than the energy that binds dopamine to the receptor. Systems that fulfill the second condition include C60 and C58B2. The other systems present interaction energies that exceed 40 kcal/mol. Dopamine will bond to these systems and will most probably not be delivered at the receptor site, but these systems that interact strongly with dopamine may serve as agonists because they are good electron donors like dopamine. Systems with B could be antagonists of dopamine since they are good electron acceptors. This idea might be interesting to explore through experiments because heterofullerenes with B and dopamine might serve as antipsychotics rather than dopamine delivery systems.
以B和N为取代基的C60和C24为基础的多巴胺传递系统
本研究研究了两种不同的潜在多巴胺递送系统:富勒烯C60-和c24样结构。所研究的体系包括C60、C59X、C58X2、C24、C23X和C22X2 (X代表B或N)。报告了电子给受体容量和相互作用能。含有一个B的系统比含有一个n的系统是更好的电子受体。含有B的化合物与多巴胺的相互作用比含有n的系统的相互作用更有利。对于多巴胺传递系统,至少需要两个条件。首先是载体-多巴胺化合物的稳定性。这是因为c60基杂富勒烯与B和多巴胺形成稳定的结构。此外,多巴胺与c24基结构含有B或N形成稳定的结构。第二,相互作用的能量应该低于将多巴胺与受体结合的能量。满足第二个条件的系统包括C60和C58B2。其他体系的相互作用能超过40千卡/摩尔。多巴胺将与这些系统结合,很可能不会在受体位点被传递,但这些与多巴胺强烈相互作用的系统可能作为激动剂,因为它们是像多巴胺一样好的电子供体。含有B的系统可能是多巴胺的拮抗剂,因为它们是良好的电子受体。通过实验来探索这个想法可能会很有趣,因为含有B和多巴胺的杂富勒烯可能作为抗精神病药而不是多巴胺递送系统。
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来源期刊
Canadian Journal of Chemistry
Canadian Journal of Chemistry 化学-化学综合
CiteScore
1.90
自引率
9.10%
发文量
99
审稿时长
1 months
期刊介绍: Published since 1929, the Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry. Articles describing original research are welcomed.
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