國家衛生研究院 NHRI:Item 3990099045/12220
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    题名: Design of drug-like hepsin inhibitors against prostate cancer and kidney stones
    作者: Blay, V;Li, MC;Ho, SP;Stoller, ML;Hsieh, HP;Houston, DR
    贡献者: Institute of Biotechnology and Pharmaceutical Research
    摘要: Hepsin, a transmembrane serine protease abundant in renal endothelial cells, is a promising therapeutic target against several cancers, particularly prostate cancer. It is involved in the release and polymerization of uromodulin in the urine, which plays a role in kidney stone formation. In this work, we design new potential hepsin inhibitors for high activity, improved specificity towards hepsin, and promising ADMET properties. The ligands were developed in silico through a novel hierarchical pipeline. This pipeline explicitly accounts for off-target binding to the related serine proteases matriptase and HGFA (human hepatocyte growth factor activator). We completed the pipeline incorporating ADMET properties of the candidate inhibitors into custom multi-objective optimization functions. The ligands designed show excellent prospects for targeting hepsin via the blood stream and the urine and thus enable key experimental studies. The computational pipeline proposed is remarkably cost-efficient and can be easily adapted for designing inhibitors against new drug targets.
    日期: 2020-07
    關聯: Acta Pharmaceutica Sinica B. 2020 Jul;10(7):1309-1320.
    Link to: http://dx.doi.org/10.1016/j.apsb.2019.09.008
    JIF/Ranking 2023: http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=NHRI&SrcApp=NHRI_IR&KeyISSN=2211-3835&DestApp=IC2JCR
    Cited Times(WOS): https://www.webofscience.com/wos/woscc/full-record/WOS:000561284200015
    Cited Times(Scopus): https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85073758861
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