Pisu Alessandra Angela, Siddi Francesco, Cappellini Giancarlo, Cardia Roberto
Department of Physics, University of Cagliari S.P. Monserrato-Sestu Km 0,700 Monserrato CA I-09042 Italy
European Theoretical Spectroscopy Facility (ETSF) Italy.
RSC Adv. 2023 Aug 1;13(32):22481-22492. doi: 10.1039/d3ra00061c. eCollection 2023 Jul 19.
We present a computational study on the optical absorption properties of some systems of interest in the field of drug delivery. In particular we considered as drug molecules favipiravir (T705, an antiviral molecule) and 5-fluorouracil (5FU, an anticancer molecule) and, on the other hand, pure fullerenes (C, BN, GaN) and doped fullerenes (CB, CBN) are considered as nanocarriers. Some combined configurations between the drug molecules and the carrier nanostructures have been then studied. The optical absorption properties of the above mentioned drug molecules and their carrier nanostructures in the free and bound states are obtained by a TD-DFT method, in gas phase and in aqueous solution. We perform a detailed analysis of the modifications arising in the absorption spectra that take place in some linked configurations between the drug molecules and the carrier nanostructures. These changes could be of importance as an optical fingerprint of the realized drug/carrier link.
我们对药物递送领域中一些感兴趣的体系的光吸收特性进行了计算研究。具体而言，我们将法匹拉韦（T705，一种抗病毒分子）和5-氟尿嘧啶（5FU，一种抗癌分子）视为药物分子，另一方面，将纯富勒烯（C、BN、GaN）和掺杂富勒烯（CB、CBN）视为纳米载体。然后研究了药物分子与载体纳米结构之间的一些组合构型。通过TD-DFT方法，在气相和水溶液中获得了上述药物分子及其载体纳米结构在自由态和结合态下的光吸收特性。我们对药物分子与载体纳米结构之间某些连接构型中吸收光谱发生的变化进行了详细分析。这些变化作为实现的药物/载体连接的光学指纹可能具有重要意义。
