Giannopoulos Georgios I
Department of Mechanical Engineering, University of Peloponnese, 1 Megalou Alexandrou Street, GR-26334 Patras, Greece.
Nanomaterials (Basel). 2022 Aug 7;12(15):2711. doi: 10.3390/nano12152711.
In this paper, a theoretical investigation is made regarding the possibility of using a water-soluble derivative of C as a drug delivery agent for treating Coronavirus disease 2019 (COVID-19). Molnupiravir is chosen as the transporting pharmaceutical compound since it has already proved to be very helpful in saving lives in case of hospitalization. According to the proposed formulation, a carboxyfullerene known as dendro[60]fullerene is externally connected with two molnupiravir molecules. Two properly formed nitrogen single bonds (N-N) are used as linkers between the dendro[60]fullerene and the two molnupiravir molecules to create the final form of the C derivate/molnupiravir conjugate. The energetics of the developed molecular system and its interaction with water and n-octanol are extensively studied via classical molecular dynamics (MD) using the COMPASS II force field. To study the interactions with water and n-octanol, an appropriate periodic amorphous unit cell is created that contains a single C derivative/molnupiravir system surrounded by numerous solvent molecules and simulated via MD in room conditions. In addition, the corresponding solvation-free energies of the investigated drug delivery system are computed and set in contrast with the corresponding properties of the water-soluble dendro[60]fullerene, to test its solubility capabilities.
在本文中，对使用C的水溶性衍生物作为治疗2019冠状病毒病（COVID-19）的药物递送剂的可能性进行了理论研究。选择莫努匹拉韦作为运输药物化合物，因为它已被证明在住院治疗时对挽救生命非常有帮助。根据所提出的配方，一种称为树枝状[60]富勒烯的羧基富勒烯与两个莫努匹拉韦分子外部连接。两个适当形成的氮单键（N-N）用作树枝状[60]富勒烯与两个莫努匹拉韦分子之间的连接基，以形成C衍生物/莫努匹拉韦共轭物的最终形式。使用COMPASS II力场通过经典分子动力学（MD）广泛研究了所开发分子系统的能量学及其与水和正辛醇的相互作用。为了研究与水和正辛醇的相互作用，创建了一个合适的周期性无定形晶胞，其中包含一个被众多溶剂分子包围的单一C衍生物/莫努匹拉韦系统，并在室温条件下通过MD进行模拟。此外，计算了所研究药物递送系统的相应无溶剂化能，并与水溶性树枝状[60]富勒烯的相应性质进行对比，以测试其溶解能力。
