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Tea leaves extracted as anti-malaria based on molecular docking PLANTS

机译：基于分子对接植物提取为抗疟疾的茶叶

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Malaria, a form of P.Falcifarum, is an infectious disease which is often occurred in Indonesia. Mefloquine as a synthetic drug with anti-malarial activity is selective inhibitor with lactate dehydrogenase mechanism. Inhibition of glycolysis is needed for cell survival. Meanwhile, gallocatecin is kind of flavonoids contained in tea leaves extract (Camellia sinensis). The aim of this study is to find natural compounds having potential as anti-malarial agents which are more potential than mefloquine. Based on molecular docking, gallocatecin has more anti-malaria activity potent than mefloquine. Preparation starts with performing molecular docking with PLANTS. Ligand preparation is applied using MarvinSketch by drawing gallocatecin compound and then optimize it. Protein preparation is applied by using YASARA program. Removing docking protocol (including water if essential) is not required. After all of preparation is completed, docking PLANTS is applied. Decrease in score indicates bond stability with protein. Gallocatecin compound has an energy of (-95.396), smaller than mefloquine (-71,4036) to bind to 1CET. Thus, it can be concluded that gallocatecin has antimicrobial activity which is more potential than mefloquine. Based on computation, gallocatecin has strong binding to lactatedehydrogenase.
机译：疟疾是一种p.falcifarum的形式，是一种经常在印度尼西亚发生的传染病。作为一种具有抗疟疾活性的合成药物的Meflooquine是具有乳酸脱氢酶机制的选择性抑制剂。需要抑制糖酵解，需要进行细胞存活。同时，Gallocatecin是茶叶提取物（Camellia Sinensis）中包含的类黄酮类化合物。本研究的目的是寻找具有与抗疟疾剂具有比mefloquine更大的抗疟疾剂的天然化合物。基于分子对接，Gallocatecin具有比Mefloquine更有效的抗疟疾活动。制备开始与植物进行分子对接。通过拉伸加仑素化合物使用Marvinsketch来施加配体制剂，然后优化它。通过使用Yasara程序施用蛋白质制剂。删除对接协议（如果必需品）是不需要的。完成所有准备后，应用对接植物。分数降低表明蛋白质的粘合稳定性。 Gallocatecin化合物具有（-95.396）的能量，小于mefloquine（-71,4036），以结合1cet。因此，可以得出结论，加恶石霉素具有比mefloquine更潜力的抗微生物活性。基于计算，Gallocatecin对乳酸丁二原酶具有很强的结合。

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