小分子脂水分配系数最优值的计算机模拟

Optimization Value Computer Modeling for Lipid/water Partition Coefficient of Small Molecule

首先建立了药物小分子进入体内到达细胞内受体表面的数学模型,然后通过计算机模拟,计算药物小分子达到受体表面的浓度,最后比较了不同脂水分配系数下的情况。结果表明,拥有最优脂水分配系数的药物小分子,才能更多的到达受体表面。

In this paper,first,we build a mathematical model describing the process of small moleculars arriving at the surface of receptor in ceils, Then through computer simulation, we calculated the Concentration at the surface of the receptor, finally compare the result of different lipid-water partition coefficient. It indicated that the small molecular which has optimal lipid-water partition coefficient can arrive at the surface of receptor more than others.