Templates for design of inhibitors for serine proteases: application of the program DOCK to the discovery of novel inhibitors for thrombin

I Massova; P Martin; A Bulychev; R Kocz; M Doyle; B F Edwards; S Mobashery

doi:10.1016/s0960-894x(98)00444-2

Templates for design of inhibitors for serine proteases: application of the program DOCK to the discovery of novel inhibitors for thrombin

Bioorg Med Chem Lett. 1998 Sep 22;8(18):2463-6. doi: 10.1016/s0960-894x(98)00444-2.

Authors

I Massova¹, P Martin, A Bulychev, R Kocz, M Doyle, B F Edwards, S Mobashery

Affiliation

¹ Department of Chemistry, Wayne State University, Detroit, MI 48202-3489, USA.

PMID: 9873562
DOI: 10.1016/s0960-894x(98)00444-2

Abstract

The program DOCK was used to search for novel inhibitors for alpha-thrombin. Four among the top twelve best scoring compounds from the Cambridge Structural Data Base inhibited this enzyme, and three of them inhibited alpha-thrombin in a competitive mode. These molecules are expected to serve as general templates for structural elaboration in targeting diverse serine proteases for selective inhibition.

MeSH terms

Binding Sites
Databases, Factual
Drug Design*
Models, Chemical
Models, Molecular
Protein Conformation
Serine Proteinase Inhibitors / chemical synthesis*
Software*
Templates, Genetic
Thrombin / antagonists & inhibitors*

Substances

Serine Proteinase Inhibitors
Thrombin