5-羟色胺6（5-HT6）受体拮抗剂的三维药效团模型。
A three-dimensional pharmacophore model for 5-hydroxytryptamine6 (5-HT6) receptor antagonists.
作者信息
López-Rodríguez María L, Benhamú Bellinda, de la Fuente Tania, Sanz Arantxa, Pardo Leonardo, Campillo Mercedes
机构信息
Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense, E-28040 Madrid, Spain.
出版信息
J Med Chem. 2005 Jun 30;48(13):4216-9. doi: 10.1021/jm050247c.
Forty-five structurally diverse 5-hydroxytryptamine(6) receptor (5-HT(6)R) antagonists were selected to develop a 3D pharmacophore model with the Catalyst software. The structural features for antagonism at this receptor are a positive ionizable atom interacting with Asp(3.32), a hydrogen bond acceptor group interacting with Ser(5.43) and Asn(6.55), a hydrophobic site interacting with residues in a hydrophobic pocket between transmembranes 3, 4, and 5, and an aromatic-ring hydrophobic site interacting with Phe(6.52).
选择45种结构多样的5-羟色胺（6）受体（5-HT(6)R）拮抗剂，利用Catalyst软件构建三维药效团模型。该受体拮抗作用的结构特征为：一个与天冬氨酸（3.32）相互作用的正电可离子化原子、一个与丝氨酸（5.43）和天冬酰胺（6.55）相互作用的氢键受体基团、一个与跨膜3、4和5之间疏水口袋中的残基相互作用的疏水位点，以及一个与苯丙氨酸（6.52）相互作用的芳环疏水位点。
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