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- W2084012007 abstract "The first macrocyclic inhibitor of the Plasmodium falciparum aspartic proteases plasmepsin I, II, and IV with considerable selectivity over the human aspartic protease cathepsin D has been identified. A series of macrocyclic compounds were designed and synthesized. Cyclizations were accomplished using ring-closing metathesis with the second generation Grubbs catalyst. These compounds contain either a 13-membered or a 16-membered macrocycle and incorporate a 1,2-dihydroxyethylene as transition state mimicking unit. The binding mode of this new class of compounds was predicted with automated docking and molecular dynamics simulations, with an estimation of the binding affinities through the linear interaction energy (LIE) method." @default.
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- W2084012007 date "2006-04-01" @default.
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- W2084012007 title "Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV" @default.
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- W2084012007 doi "https://doi.org/10.1016/j.bmc.2005.11.003" @default.
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