Department of Civil, Environmental and Geomatic Engineering, University College London, London WC1E 6BT, UK.
College of Construction Engineering, Jilin University, Changchun 130012, China.
Biophys Chem. 2020 Aug;263:106407. doi: 10.1016/j.bpc.2020.106407. Epub 2020 May 20.
Here we report a density functional theory study on the pristine and amino acid-functionalized C4B32 borospherene as drug delivery systems. Inspired by a fascinating finding of novel borospherenes which were designed by doping four carbon atoms in the B cluster (CB), we suggest the pristine and alanine-functionalized CB clusters as high-efficient drug delivery systems. The main objective of the present work is to investigate the interaction of pristine and alanine-conjugated borospherenes with an anticancer drug (hydroxyurea) by means of the density functional theory. Our calculations reveal that the amino acid functionalization can not only transport biological drugs but also leads to improve the drug adsorption on the CB cluster. Our UV-Vis calculations represent that the electronic spectra of the drug@cluster systems show a red shift toward a higher wavelength. In order to go further and gain insight into the binding features of the studied borospherenes with hydroxyurea drug, the Atoms in Molecules analysis was also performed. We found that the electrostatic nature of the hydroxyurea/cluster bonding. Consequently, our results represented that the alanine-functionalized CB borospherene could be used as a potential carrier for the delivery of anticancer drugs.
在这里，我们报告了关于原始和氨基酸功能化 C4B32 硼烯作为药物输送系统的密度泛函理论研究。受在 B 团簇（CB）中掺杂四个碳原子设计出新型硼烯的迷人发现的启发，我们提出了原始和丙氨酸功能化 CB 团簇作为高效药物输送系统。本工作的主要目的是通过密度泛函理论研究原始和丙氨酸共轭硼烯与抗癌药物（羟基脲）的相互作用。我们的计算表明，氨基酸功能化不仅可以输送生物药物，而且还可以提高药物在 CB 团簇上的吸附。我们的 UV-Vis 计算表明，药物@团簇体系的电子光谱显示出向更高波长的红移。为了进一步深入了解研究的硼烯与羟基脲药物的结合特征，还进行了分子中的原子分析。我们发现了羟基脲/团簇键的静电性质。因此，我们的结果表明，丙氨酸功能化 CB 硼烯可用作抗癌药物输送的潜在载体。
