Molecular dynamics study-guided identification of cyclic amine structures as novel hydrophobic tail components of hPPARγ agonists

Bioorganic and Medicinal Chemistry Letters

Volumn 24, Issue 16, 2014, Pages 4001-4005

  Tanaka, Yuta ^a   Gamo, Kanae ^a   Oyama, Takuji ^b   Ohashi, Masao ^a   Waki, Minoru ^a   Matsuno, Kenji ^a   Matsuura, Nobuyasu ^c   Tokiwa, Hiroaki ^d   Miyachi, Hiroyuki ^a  

^a OKAYAMA UNIVERSITY   (Japan)

^b UNIVERSITY OF YAMANASHI   (Japan)

^c OKAYAMA UNIVERSITY OF SCIENCE   (Japan)

^d RIKKYO UNIVERSITY   (Japan)

Author keywords

Cyclic amine; Molecular dynamics simulation; Peroxisome proliferator activated receptor gamma

Indexed keywords

AMINE; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA ANTAGONIST; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA AGONIST; PIPERIDINE;

AQUEOUS SOLUTION; ARTICLE; BINDING AFFINITY; CRYSTAL STRUCTURE; DRUG IDENTIFICATION; DRUG RECEPTOR BINDING; DRUG SOLUBILITY; DRUG SYNTHESIS; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PROTEIN DOMAIN; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY; DRUG PROTEIN BINDING; EC50; HYDROLYSIS; AGONISTS; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; DOSE RESPONSE; HUMAN; SYNTHESIS;

AMINES; DOSE-RESPONSE RELATIONSHIP, DRUG; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PPAR GAMMA; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84905903805     PISSN: 0960894X     EISSN: 14643405     Source Type: Journal    
DOI: 10.1016/j.bmcl.2014.06.023     Document Type: Article

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