title: Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARgamma ligands (I).
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.
authors.affiliation: Department of Medicinal Chemistry, Fudan University, Shanghai 200032, China.
authors.forename: Xiaochun
authors.initials: X
authors.lastname: Dong
authors.forename: Zhenshan
authors.initials: Z
authors.lastname: Zhang
authors.forename: Ren
authors.initials: R
authors.lastname: Wen
authors.forename: Jianhua
authors.initials: J
authors.lastname: Shen
authors.forename: Xu
authors.initials: X
authors.lastname: Shen
authors.forename: Hualiang
authors.initials: H
authors.lastname: Jiang
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D015195:Drug Design; D006801:Humans; D006860:Hydrogen Bonding; D007211:Indoles / Q000138:chemical synthesis* / Q000494:pharmacology*; D008024:Ligands; D047495:PPAR gamma / Q000819:agonists* / Q000737:chemistry; D011485:Protein Binding; D000077154:Rosiglitazone; D013329:Structure-Activity Relationship; D045162:Thiazolidinediones / Q000819:agonists* / Q000737:chemistry
chemical_list: D007211:Indoles; D008024:Ligands; D047495:PPAR gamma; D045162:Thiazolidinediones; D000077154:Rosiglitazone