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首页> 外文会议>International Conference on Computation for Science and Technology >In Silico Study of Andrographolide as Protease Inhibitors for Antimalarial Drug Discovery
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In Silico Study of Andrographolide as Protease Inhibitors for Antimalarial Drug Discovery

机译：在Andrographolide的Silico研究中作为蛋白酶抑制剂进行抗疟药抑制剂

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Malaria parasite encodes several homologues of aspartic proteases such as plasmepsin I, II and IV which are responsible for degradation of host erythrocyte hemoglobin inside the vacuole of parasite food. Hence plasmepsins are novel targets for antimalarial drug discovery. Previous study concluded that Andrographis paniculata herbs extract has been proven to exert antimalarial activity. However, the molecular mechanism of this activity was not described. The objectives of this paper were to investigate the interaction between andrographolide, a major constituent of Andrographis paniculata with the ligand binding domain of plasmepsin I, II and IV, to find the most favorable binding site as well as to predict the binding mode. Pepstatin, a protease inhibitor, was used as standard. Docking studies showed that pepstatin gave better binding interactions to plasmepsin I, II and IV with binding affinity and inhibition constant of E_i = -10.3 kcal/mol; K_i = 0.02 μM(plasmepsin I), E_i = -8.9 kcal/mol; K_i = 0.3μM (plasmepsin II), E_i = -9.3 kcal/mol; K_i = 0.15 μM (plasmepsin IV), respectively, while andrographolide showed E_i = -9.8 kcal/mol; K_i = 0.07 μM (plasmepsin I), E_i = -8.7 kcal/mol; K_i = 0.42 μM (plasmepsin II), E_i = -8.8 kcal/mol; K_i = 0.35μM (plasmepsin IV). According to the result, it was concluded that andrographolide could be developed as protease inhibitor for antimalarial drug.
机译：疟疾寄生虫编码了几种天冬氨酸蛋白酶的同源物，例如Plasmepsin I，II和IV，其负责寄生食品的储液中的宿主红细胞血红蛋白的降解。因此，Plasmepsins是抗疟药药物发现的新靶标。以前的研究得出结论，已被证明andrographis paniculata草药提取物促使抗疟疾活动。然而，未描述该活动的分子机制。本文的目的是探讨Andrographolide之间的相互作用，Andrographis Paniculata与Plasmepsin I，II，II和IV的配体结合结构域的主要组成部分，以找到最有利的结合位点以及预测结合模式。胃蛋白酶，一种蛋白酶抑制剂，用作标准。对接研究表明，胃蛋白酶与e_i = -10.3千卡/摩尔的结合亲和力和抑制常数具有更好的与Plasmepsin I，II和IV的相互作用。 K_I =0.02μm（plasmepsin i），e_i = -8.9 kcal / mol; K_I =0.3μm（Plasmepsin II），E_I = -9.3千卡/摩尔; K_I分别=0.15μm（Plasmepsin IV），而Andrographolide显示E_I = -9.8 kcal / mol; K_I =0.07μm（plasmepsin i），e_i = -8.7 kcal / mol; K_I =0.42μm（Plasmepsin II），E_I = -8.8千卡/摩尔; K_I =0.35μm（plasmepsin iv）。根据结果​​，得出结论，可以作为抗疟药剂的蛋白酶抑制剂开发Andrographolide。

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