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Citation: Zhang Hua-Bei, Dai Mei, Liu Chun-Ping. QSAR Studies of Novel Pyridylamine Ligands for the Nicotinic Acetylcholine Receptor[J]. Acta Physico-Chimica Sinica, ;2003, 19(09): 871-874. doi: 10.3866/PKU.WHXB20030919 shu

QSAR Studies of Novel Pyridylamine Ligands for the Nicotinic Acetylcholine Receptor

1.
Deparment of Chemistry, Beijing Normal University, Beijing　100875

Received Date: 10 December 2002
Available Online: 15 September 2003

Optimized geometries of twenty three pyridylamine ligands for the nicotinic acetylcholine receptor are obtained by using simulated annealing method of molecular dynamics. Then these complexes are optimized by molecular mechanics and semi-empirical quantum mechanics method-AM1 and the electronic structures are calculated. The result reveals that the value of pKi has some relationship with the energy of lowest unoccupied molecular orbital, charge on the pyridyl group and molecular conformation.
- Simulated annealing method;AM1 method;Nicotinic acetylcholine receptor(nAChRs);Pyridylamine ligands
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