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    Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics and clinical applications
    2.
    发明申请
    Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics and clinical applications 审中-公开
    在药物基因组学和临床应用中使用计算衍生的遗传多态性蛋白质结构

    公开(公告)号：US20060141480A1

    公开(公告)日：2006-06-29

    申请号：US10923620

    申请日：2004-08-19

    申请人： Kalyanaraman Ramnarayan ,  Edward Maggio

    发明人： Kalyanaraman Ramnarayan ,  Edward Maggio

    IPC分类号： C12Q1/68 ,  G06F19/00

    CPC分类号： G16B15/00

    摘要： Provided herein are computer-based methods for generating and using three-dimensional (3-D) structural models of target molecules and databases containing the models. The targets can be protein structural variants derived from genes containing polymorphisms. The models are generated using molecular modeling techniques and are used in structure-based drug design studies for identifying drugs that bind to particular structural variants in structure-based drug design studies, to design allele-specific drugs and population-specific drugs and for predicting clinical responses in patients. Computer-based methods for predicting drug resistance or sensitivity via computational phenotyping are also provided. Databases containing protein structural variant models are also provided.

    摘要翻译： 本文提供了基于计算机的方法，用于产生和使用目标分子的三维（3-D）结构模型和包含模型的数据库。 靶标可以是衍生自含有多态性的基因的蛋白质结构变体。 该模型使用分子建模技术生成，并用于基于结构的药物设计研究，用于鉴定结合基于结构的药物设计研究中特定结构变体的药物，设计等位基因特异性药物和群体特异性药物以及预测临床 患者反应。 还提供了通过计算表型预测药物抗性或敏感性的基于计算机的方法。 还提供了含有蛋白质结构变体模型的数据库。

    Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics for drug design and clinical applications
    3.
    发明申请
    Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics for drug design and clinical applications 审中-公开
    在药物基因组学中使用计算衍生的遗传多态性蛋白质结构进行药物设计和临床应用

    公开(公告)号：US20050004766A1

    公开(公告)日：2005-01-06

    申请号：US10911946

    申请日：2004-08-04

    申请人： Kalyanaraman Ramnarayan ,  Edward Maggio

    发明人： Kalyanaraman Ramnarayan ,  Edward Maggio

    IPC分类号： G06F19/00 ,  G06F19/16 ,  G06F19/18 ,  G01N33/48 ,  G01N33/50

    CPC分类号： G16C20/50 ,  G16B15/00 ,  G16B20/00

    摘要： Provided herein are computer-based methods for generating and using three-dimensional (3-D) structural models of target biomolecules. In particular, the target biomolecules are protein structural variants derived from genes containing genetic variations, or polymorphisms. The models are generated using molecular modeling techniques, such as homology modeling. The models can be used in structure-based drug design studies to identify drugs that bind to particular structural variants in structure-based drug design studies, for designing allele-specific drugs, population-specific drugs and for predicting clinical responses in patients. Molecular structure databases containing protein structural variant models also are provided.

    摘要翻译： 本文提供了基于计算机的方法，用于产生和使用目标生物分子的三维（3-D）结构模型。 特别地，目标生物分子是衍生自含有遗传变异或多态性的基因的蛋白质结构变体。 使用分子建模技术（如同源建模）生成模型。 该模型可用于基于结构的药物设计研究，以鉴定结合基于结构的药物设计研究中特定结构变体的药物，用于设计等位基因特异性药物，群体特异性药物和预测患者的临床反应。 还提供了含有蛋白质结构变体模型的分子结构数据库。

    Sulfonamides and derivatives thereof that modulate the activity of endothelin
    6.
    发明授权
    Sulfonamides and derivatives thereof that modulate the activity of endothelin 失效
    调节内皮素活性的磺酰胺及其衍生物

    公开(公告)号：US5571821A

    公开(公告)日：1996-11-05

    申请号：US247072

    申请日：1994-05-20

    申请人： Ming Fai Chan ,  Bore G. Raju ,  Adam Kois ,  Erik J. Verner ,  Chengde Wu ,  Rosario S. Castillo ,  Venkatachalapathi Yalamoori ,  Vitukudi N. Balaji ,  Kalyanaraman Ramnarayan

    发明人： Ming Fai Chan ,  Bore G. Raju ,  Adam Kois ,  Erik J. Verner ,  Chengde Wu ,  Rosario S. Castillo ,  Venkatachalapathi Yalamoori ,  Vitukudi N. Balaji ,  Kalyanaraman Ramnarayan

    IPC分类号： C07D261/14 ,  C07D261/16 ,  C07D261/20 ,  C07D413/12 ,  C07D413/14 ,  C07D417/12 ,  A61K31/47

    CPC分类号： C07D413/12 ,  C07D261/14 ,  C07D261/16 ,  C07D261/20 ,  C07D413/14 ,  C07D417/12

    摘要： Sulfonamides and methods using these sulfonamides for inhibiting the binding of an endothelin peptide to an endothelin receptor by contacting the receptor with the sulfonamide are provided. Methods for treating endothelin-mediated disorders by administering effective amounts of one or more of these sulfonamides or prodrugs thereof that inhibit or increase the activity of endothelin are also provided. The sulfonamides have formula I: ##STR1## in which Ar.sup.1 is a 3- or 5-isoxazolyl and Ar.sup.2 is selected from among alkyl, including straight and branched chains, aromatic rings, fused aromatic rings and heterocyclic rings, including 5-membered heterocycles with one, two or more heteroatoms and fused ring analogs thereof and 6-membered rings with one, two or more heteroatoms and fused ring analogs thereof. Ar.sup.2 is preferably thiophenyl, furyl, pyrrolyl, naphthyl, and phenyl. Compounds in which Ar.sup.1 is a 4-halo-substituted isoxazole are more active than the corresponding alkyl-substituted compound and compounds in which Ar.sup.1 is substituted at this position with a higher alkyl tend to exhibit greater affinity for ET.sub.B receptors than the corresponding lower alkyl-substituted compound.

    摘要翻译： 提供磺酰胺和使用这些磺酰胺通过使受体与磺酰胺接触来抑制内皮素肽与内皮素受体结合的方法。 还提供了通过施用有效量的一种或多种这些抑制或增加内皮素活性的磺酰胺或其前体来治疗内皮素介导的病症的方法。 磺酰胺具有式I：其中Ar 1是3-或5-异恶唑基，Ar 2选自烷基，包括直链和支链，芳环，稠合芳环和杂环，其中包括5- 与一个，两个或更多个杂原子及其稠环类似物和六元环与一个，两个或更多个杂原子和稠合环类似物结合。 Ar 2优选为噻吩基，呋喃基，吡咯基，萘基和苯基。 其中Ar1是4-卤素取代的异恶唑的化合物比相应的烷基取代的化合物更有活性，其中Ar1在该位置被高级烷基取代的化合物倾向于对ETB受体表现出比相应的低级烷基取代的化合物更大的亲和力， 取代的化合物。