抗寄生虫生物碱与利什曼原虫蛋白靶标的相互作用：分子对接分析。
Interactions of antiparasitic alkaloids with Leishmania protein targets: a molecular docking analysis.
机构信息
Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS 39217, USA.
出版信息
Future Med Chem. 2013 Oct;5(15):1777-99. doi: 10.4155/fmc.13.114.
BACKGROUND
Leishmaniasis is a collection of chronic diseases caused by protozoa of the genus Leishmania. Current antileishmanial chemotherapeutics have demonstrated adverse side effects and therefore R&D into new safer alternative treatments are needed.
METHODS
A molecular docking analysis has been carried out to assess possible Leishmania biochemical targets of antiparasitic alkaloids. A total of 209 antiparasitic alkaloids were docked with 24 Leishmania protein targets.
RESULTS
The strongest docking alkaloid ligands were flinderoles A and B and juliflorine with Leishmania major methionyl-tRNA synthetase; juliflorine, juliprosine, prosopilosidine and prosopilosine with Leishmania mexicana glycerol-3-phosphate dehydrogenase; and ancistrogriffithine A with L. major N-myristoyl transferase.
CONCLUSION
This molecular docking study has provided evidence for what classes and structural types of alkaloids may be targeting specific Leishmania protein targets.
背景
利什曼病是一组由利什曼原虫属原生动物引起的慢性疾病。目前的抗利什曼病化学疗法已显示出不良反应，因此需要研发新的更安全的替代治疗方法。
方法
进行了分子对接分析，以评估驱虫生物碱可能的利什曼生物化学靶标。总共将 209 种驱虫生物碱与 24 种利什曼蛋白靶标对接。
结果
与利什曼原虫甲硫氨酰-tRNA 合成酶结合最强的对接生物碱配体是 flinderoles A 和 B 以及 juliflorine；与利什曼墨西哥甘油-3-磷酸脱氢酶结合最强的是 juliflorine、juliprosine、prosopilosidine 和 prosopilosine；与 L. major N-myristoyl transferase 结合最强的是 ancistrogriffithine A。
结论
这项分子对接研究为哪些类和结构类型的生物碱可能针对特定的利什曼蛋白靶标提供了证据。
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