Design, synthesis, and evaluation of indolebutylamines as a novel class of selective dopamine D3 receptor ligands.

Peng Du, Lili Xu, Jiye Huang, Kunqian Yu, Rui Zhao, Bo Gao, Hualiang Jiang, Weili Zhao, Xuechu Zhen, Wei Fu

Journal: Chemical biology & drug design 2014;82(3):326-35

PMID: 23663349

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Abstract

A series of indolebutylamine derivatives were designed, synthesized, and evaluated as a novel class of selective ligands for the dopamine 3 receptor. The most potent compound 11q binds to dopamine 3 receptor with a Ki value of 124 nm and displays excellent selectivity over the dopamine 1 receptor and dopamine 2 receptor. Investigation based on structural information indicates that site S182 located in extracellular loop 2 may account for high selectivity of compounds. Interaction models of the dopamine 3 receptor-11q complex and structure-activity relationships were discussed by integrating all available experimental and computational data with the eventual aim to discover potent and selective ligands to dopamine 3 receptor.

Address: Department of Medicinal Chemistry & Key Laboratory of Smart Drug Delivery, Ministry of Education & PLA, School of Pharmacy, Fudan University, Shanghai, 201203, China.

DOI: 10.1111/cbdd.12158

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MeSH Terms: Acetanilides, Amino Acid Sequence, Binding Sites, Butylamines, Catalytic Domain, Dopamine Antagonists, Dopamine D2 Receptor Antagonists, Drug Design, HEK293 Cells, Humans, Indoles, Ligands, Molecular Docking Simulation, Molecular Sequence Data, Protein Binding, Receptors, Dopamine D1, Receptors, Dopamine D2, Receptors, Dopamine D3, Structure-Activity Relationship