Building a common feature hypothesis for thymidylate synthase inhibition

S G Kim; C J Yoon; S H Kim; Y J Cho; D I Kang

doi:10.1016/s0968-0896(99)00246-1

Building a common feature hypothesis for thymidylate synthase inhibition

Bioorg Med Chem. 2000 Jan;8(1):11-7. doi: 10.1016/s0968-0896(99)00246-1.

Authors

S G Kim¹, C J Yoon, S H Kim, Y J Cho, D I Kang

Affiliation

¹ Department of Chemistry, The Catholic University of Korea, Puchon City, South Korea.

PMID: 10968259
DOI: 10.1016/s0968-0896(99)00246-1

Abstract

A set of 21 highly flexible competitive inhibitors of thymidylate synthase (TS; EC 2.1.1.45) covering a wide activity range (IC50 = 6 nM-100 microM) has been investigated by three-dimensional quantitative structure-activity relationship (3D-QSAR). CATALYST was used to generate three-dimensional hypotheses to study the common interaction features among a set of thymidylate synthase inhibitor. The verification of the hypothesis was achieved by using the molecules outside the training set.

MeSH terms

Enzyme Inhibitors / chemistry
Enzyme Inhibitors / pharmacology*
Hydrogen Bonding
Models, Molecular
Quantitative Structure-Activity Relationship
Thymidylate Synthase / antagonists & inhibitors*

Substances

Enzyme Inhibitors
Thymidylate Synthase