Discovery of a novel series of DHODH inhibitors by a docking procedure and QSAR refinement

Johann Leban; Wael Saeb; Gabriel Garcia; Roland Baumgartner; Bernd Kramer

doi:10.1016/j.bmcl.2003.10.021

Discovery of a novel series of DHODH inhibitors by a docking procedure and QSAR refinement

Bioorg Med Chem Lett. 2004 Jan 5;14(1):55-8. doi: 10.1016/j.bmcl.2003.10.021.

Authors

Johann Leban¹, Wael Saeb, Gabriel Garcia, Roland Baumgartner, Bernd Kramer

Affiliation

¹ 4SC AG, Am Klopferspitz 19a, 82152 Martinsried, Germany. leban@4sc.com

PMID: 14684297
DOI: 10.1016/j.bmcl.2003.10.021

Abstract

A novel series of DHODH inhibitors was developed based on a lead which was obtained by a docking procedure and a medicinal chemistry exploration. The activity of the initial lead was improved by a QSAR method to yield low nanomolar inhibitors.

MeSH terms

Binding Sites / drug effects
Binding Sites / physiology
Dihydroorotate Dehydrogenase
Enzyme Inhibitors / chemistry*
Enzyme Inhibitors / metabolism
Enzyme Inhibitors / pharmacology
Humans
Oxidoreductases Acting on CH-CH Group Donors / antagonists & inhibitors*
Oxidoreductases Acting on CH-CH Group Donors / metabolism
Quantitative Structure-Activity Relationship*

Substances

Dihydroorotate Dehydrogenase
Enzyme Inhibitors
Oxidoreductases Acting on CH-CH Group Donors