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Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.

Abstract：

:Rhodesain (RD) is a parasitic, human cathepsin L (hCatL) like cysteine protease produced by Trypanosoma brucei ( T. b.) species and a potential drug target for the treatment of human African trypanosomiasis (HAT). A library of hCatL inhibitors was screened, and macrocyclic lactams were identified as potent RD inhibitors ( Ki < 10 nM), preventing the cell-growth of Trypanosoma brucei rhodesiense (IC50 < 400 nM). SARs addressing the S2 and S3 pockets of RD were established. Three cocrystal structures with RD revealed a noncovalent binding mode of this ligand class due to oxidation of the catalytic Cys25 to a sulfenic acid (Cys-SOH) during crystallization. The P-glycoprotein efflux ratio was measured and the in vivo brain penetration in rats determined. When tested in vivo in acute HAT model, the compounds permitted up to 16.25 (vs 13.0 for untreated controls) mean days of survival.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Giroud M,Dietzel U,Anselm L,Banner D,Kuglstatter A,Benz J,Blanc JB,Gaufreteau D,Liu H,Lin X,Stich A,Kuhn B,Schuler F,Kaiser M,Brun R,Schirmeister T,Kisker C,Diederich F,Haap W

doi

10.1021/acs.jmedchem.7b01869

subject

Has Abstract

pub_date

2018-04-26 00:00:00

pages

3350-3369

issue

8

eissn

0022-2623

issn

1520-4804

journal_volume

61

pub_type

杂志文章

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