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目的 建立具有尿道选择性α1 肾上腺素受体拮抗剂的药效团模型。方法 选择对受体亚型和尿道组织均有高亲和力的化合物 ,经计算机建模、分子动力学优化、系统搜索得到一系列低能构象 ,通过Apex 3D软件计算并构建药效团初步模型 ,再参照已有的构效关系数据进行筛选、判别。结果 得到 3个符合要求的药效团 ,它们均含有一个碱性中心和芳环中心 ,还存在一个氢位点 (HST)。结论 该模型有助于我们设计、合成活性高且副作用低的新型抗前列腺增生药物。
Objective To establish a pharmacophore model with urethral selective α1-adrenergic receptor antagonist. Methods A series of low energy conformations were obtained by computer modeling, molecular dynamics optimization and system search. The preliminary model of pharmacophore was calculated and constructed by Apex 3D software. The existing structure-activity relational data is filtered and discriminated. As a result, 3 satisfactory pharmacophores were obtained, each of which contained a basic center and an aromatic ring center, and a hydrogen site (HST). Conclusion This model helps us to design and synthesize new anti-hypertrophy drugs with high activity and low side effects.