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首页> 外文会议>Advances in biomedical research >Pharmacophore Mapping of Selective Estrogen Receptor Modulators
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Pharmacophore Mapping of Selective Estrogen Receptor Modulators

机译：选择性雌激素受体调节剂的药理作用图

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Breast cancer and osteoporosis are the common manifestations of post-menopausal women, and estrogen is responsible for these diseases. Selective Estrogen Receptor Modulators (SERMs) act as selective agonist and/or antagonistic effects to the different tissues, and use as first line treatment in estrogen responsive breast cancer and osteoporosis. To design promising SERM, the present study has been focused on receptor-independent pharmacophore mapping study that can explore 3D features and configurations responsible for biological activity of structurally diverse compounds. The study indicated that a-(Q2=0.867, RMSD=1.433, Acost=183.609, R2,5=0.511) and P-(Q2=0.859, RMSD=1.173, Acost=l 10.862, R2,s=0.526) subtypes are mapped with common hydrophobic and aromatic ring features, but the differences between subtypes are presence of one hydrogen bond (HB) donor and two hydrophobic regions in case of a-subtype, whereas P-subtype is additionally mapped with one HB acceptor and two aromatic rings features. The critical distances in 3D map of the features significantly differentiate the subtypes binding affinity.
机译：乳腺癌和骨质疏松症是绝经后妇女的常见表现，而雌激素是造成这些疾病的原因。选择性雌激素受体调节剂（SERM）对不同组织起选择性激动剂和/或拮抗作用，并用作雌激素反应性乳腺癌和骨质疏松症的一线治疗。为了设计有前途的SERM，本研究集中于非受体依赖性药效团作图研究，该研究可探索负责结构多样化合物生物活性的3D特征和构型。研究表明，a-（Q2 = 0.867，RMSD = 1.433，Acost = 183.609，R2,5 = 0.511）和P-（Q2 = 0.859，RMSD = 1.173，Acost = 11.0862，R2，s = 0.526）是亚型。映射具有常见的疏水和芳香环特征，但亚型之间的差异在于存在一个氢键（HB）供体和两个亚磷酸酯区域（对于a亚型而言），而P亚型另外映射有一个HB受体和两个芳香环特征。特征的3D映射中的临界距离显着区分了亚型的结合亲和力。

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