Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARgamma ligands (I)

Xiaochun Dong; Zhenshan Zhang; Ren Wen; Jianhua Shen; Xu Shen; Hualiang Jiang

doi:10.1016/j.bmcl.2006.06.093

Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARgamma ligands (I)

Bioorg Med Chem Lett. 2006 Nov 15;16(22):5913-6. doi: 10.1016/j.bmcl.2006.06.093. Epub 2006 Sep 28.

Authors

Xiaochun Dong¹, Zhenshan Zhang, Ren Wen, Jianhua Shen, Xu Shen, Hualiang Jiang

Affiliation

¹ Department of Medicinal Chemistry, Fudan University, Shanghai 200032, China.

PMID: 17010604
DOI: 10.1016/j.bmcl.2006.06.093

Abstract

MCSS and LeapFrog, two de novo drug design programs, were used for the novel indole-based PPARgamma ligands' study. The designed compounds were synthesized and tested for the PPARgamma protein binding activities in vitro. Out of the compounds that were synthesized, two molecules (compounds 14d and 7d) possessed potent PPARgamma protein binding activity close to rosiglitazone in vitro.

Publication types

Evaluation Study

MeSH terms

Algorithms
Computer Simulation
Crystallography, X-Ray
Drug Design
Humans
Hydrogen Bonding
Indoles / chemical synthesis*
Indoles / pharmacology*
Ligands
PPAR gamma / agonists*
PPAR gamma / chemistry
Protein Binding
Rosiglitazone
Structure-Activity Relationship
Thiazolidinediones / agonists*
Thiazolidinediones / chemistry

Substances

Indoles
Ligands
PPAR gamma
Thiazolidinediones
Rosiglitazone