Context

With the continuous improvement of anticancer drugs, the condition of patients has been controlled to a certain extent, but the problem that still needs to be urgently solved is that most anticancer drug candidates’ solubility is low. On the one hand, the low solubility of anticancer drugs may lead to a decrease in the absorption rate of anticancer drugs, poor treatment effect, and even death in severe cases. On the other hand, it will also lead to a waste of medical resources. At the same time, the rapid and scientific screening of ideal anticancer drugs has become a difficult problem that researchers have to face in the research process. In this study, we found two kinds of SN38−ligand complexes that solubilize 7-ethyl-10-hydroxycamptothecin (SN38) through molecular docking and molecular dynamics simulation methods. This process not only provided valuable information on improving the solubility of SN38, but also helped to discover effective potential complexes that solubilize SN38 quickly and scientifically.

Methods

The interaction of the SN38 with folic acid and isoproterenol hydrochloride was rapidly determined by molecular docking and molecular dynamics simulation methods. We used Discovery Studio software to perform molecular docking. And then, we used Gromacs 2019.3 software to perform molecular dynamics, analyzing and comparing the hydrogen bonds, solvent-accessible surface areas, energies, and so on between SN38 and SN38−ligand complexes. And the force field adopted the Gromos 54a7.

Graphical abstract

中文翻译：

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基于分子对接和分子动力学模拟的7-乙基-10-羟基喜树碱增溶作用研究

语境

随着抗癌药物的不断改进，患者的病情得到了一定程度的控制，但仍需迫切解决的问题是大多数候选抗癌药物的溶解度较低。一方面，抗癌药物溶解度低，可能导致抗癌药物吸收率下降，治疗效果差，严重时甚至死亡。另一方面，也会造成医疗资源的浪费。与此同时，快速、科学地筛选出理想的抗癌药物也成为科研人员在研究过程中不得不面对的难题。在这项研究中，我们通过分子对接和分子动力学模拟方法发现了两种可溶解 7-ethyl-10-hydroxycamptothecin (SN38) 的 SN38-配体复合物。

方法

通过分子对接和分子动力学模拟方法快速确定了 SN38 与叶酸和盐酸异丙肾上腺素的相互作用。我们使用 Discovery Studio 软件进行分子对接。然后，我们使用Gromacs 2019.3软件进行了分子动力学分析，分析比较了SN38与SN38-配体配合物之间的氢键、溶剂可及表面积、能量等。而力场采用的是Gromos 54a7。

图形概要