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Characterisation of hydrazides and hydrazine derivatives as novel aspartic protease inhibitors

机译:酰肼和肼衍生物作为新型天冬氨酸蛋白酶抑制剂的表征

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摘要

Virtual screening of an in-house virtual library of synthetic compounds using FlexX, followed by enzyme inhibition, identified hydrazide and hydrazine derivatives as novel aspartic protease inhibitors. These compounds inhibited human cathepsin D and Plasmodium falciparum plasmepsin-II with low micromolar concentrations (IC50=1-2.5 μM). Modelling studies with plasmepsin-II predicted binding of ligands at the centre of the extended substrate-binding cleft, where hydrazide/hydrazine parts of the inhibitors acted as the transition state mimic by forming electrostatic interactions with catalytic aspartates.
机译:使用FlexX对内部合成化合物的虚拟库进行虚拟筛选,然后进行酶抑制,确定了酰肼和肼衍生物为新型天冬氨酸蛋白酶抑制剂。这些化合物以低微摩尔浓度(IC50 = 1-2.5μM)抑制人组织蛋白酶D和恶性疟原虫plasmepsin-II。用纤溶酶-II进行的模型研究预测了在延长的底物结合裂隙中心的配体结合,其中抑制剂的酰肼/肼部分通过与催化天冬氨酸形成静电相互作用而充当过渡态模拟物。

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