Construction and application of pharmacophore model of benzoylurea derivatives as beta-tubulin inhibitors.
- Author:
Li-mei GAO
1
;
Sheng-hua ZHANG
;
Hong YI
;
Jian-dong JIANG
;
Dan-qing SONG
Author Information
1. Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences & Beijing Union Medical College, Beijing 100050, China.
- Publication Type:Journal Article
- MeSH:
Benzamides;
chemistry;
Computer-Aided Design;
Drug Design;
Models, Chemical;
Models, Molecular;
Molecular Conformation;
Molecular Structure;
Software;
Structure-Activity Relationship;
Tubulin Modulators;
chemistry;
Urea;
analogs & derivatives;
chemistry
- From:
Acta Pharmaceutica Sinica
2010;45(4):462-466
- CountryChina
- Language:Chinese
-
Abstract:
Ten pharmacophore models of beta-tubulin inhibitors were established from the training set of seventeen beta-tubulin inhibitors (two categories) with comformer analysis by using the Catalyst software. The optimal pharmacophore model with two hydrophobic units and two hydrogen bond acceptor units were confirmed (RMS = 0.43, Correl = 0.98, Weight = 2.06, Config = 15.97). This pharmacophore model is able to predict the activity of known beta-tubulin inhibitors and can be further used to identify structurally diverse compounds with higher activity.
