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Citation: LV Wen, LV Wei, NIU Yan, LEI Xiao-Ping. HomologyModeling andMolecular Docking on Muscarinic M₁ Receptor[J]. Acta Physico-Chimica Sinica, ;2009, 25(07): 1259-1266. doi: 10.3866/PKU.WHXB20090805 shu

HomologyModeling andMolecular Docking on Muscarinic M₁ Receptor

1.
Department of Medicinal Chemistry, College of Pharmacy, Peking University, Beijing 100083, P. R. China

Received Date: 10 March 2009
Available Online: 10 June 2009

Three-dimensional structure model of M1 receptor was built through homology modeling. Mreceptor full a nist acetylcholine (ACh) and M1 receptor selective a nist xanomeline were docked into the model protein to form receptor-ligand complexes. Those complexes together with a receptor protein were put into a phospholipid bilayer for a 10 ns molecular dynamics (MD) simulation. Numbers of known active molecules were scattered into randomly selected databases, and the ACh compounds were docked with a model protein and ranked by their docking scores. The best model protein with the highest enrichment factor (EF) was chosen. The EF of the top5% of the active molecules for the chosen M1 protein receptor-xanomeline docking complex, the receptor-acetylcholine complex, and the non-complex were 8.0, 6.5, and 1.5, respectively. These results indicate that optimization of structures by MD simulation of M1 selective ligand-receptor is reasonable for virtual screening. The optimized M1 receptor protein structure can be used for virtual screening and for novel design to discover more potent compounds.
- Molecular docking,
- M1 receptor,
- Homology modeling,
- Molecular dynamics
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沈阳化工大学材料科学与工程学院沈阳 110142

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通讯作者: 陈斌, bchen63@163.com

HomologyModeling andMolecular Docking on Muscarinic M₁ Receptor