该文从降压靶标醛固酮受体出发,构建其拮抗剂药效团模型,搜索中药化学数据库(traditional Chinese medicines database,TCMD),寻找潜在的中药醛固酮受体拮抗剂,并结合方剂专利检索结果,设计降压中药组方。其中,药效团模型以对人源醛固...该文从降压靶标醛固酮受体出发,构建其拮抗剂药效团模型,搜索中药化学数据库(traditional Chinese medicines database,TCMD),寻找潜在的中药醛固酮受体拮抗剂,并结合方剂专利检索结果,设计降压中药组方。其中,药效团模型以对人源醛固酮受体具有拮抗活性的33个化合物为研究对象,利用3D-QSAR pharmacophore(Hypogen)模块建立,最优模型由2个氢键受体、3个疏水基团以及4个排除体积组成,预测训练集化合物活性相关系数为0.953 4、测试集相关系数为0.674 8,辨识有效性指数N为2.878、综合评价指数CAI为1.119。采用最优模型对TCMD数据库进行筛选,命中1 700个化学成分,获得86味来源中药材,涉及常用中药24味。由于现有中医经典中未有记载治疗高血压病的用药方案以供参考,故该文利用所得药材在世界传统药物专利数据库(world traditional medicine patent database,WTM)中用于降压的统计结果,针对痰浊中阻型、瘀血阻滞型高血压,探讨了降压组方设计。展开更多
HIV- 1 RT is an important target for the treatment of AIDS. There are two major classes of antiviral agents that inhibit HIV- 1 RT have been identified, nucleoside RT inhibitors （NRTIs） and non-nucleoside RT inhibit...HIV- 1 RT is an important target for the treatment of AIDS. There are two major classes of antiviral agents that inhibit HIV- 1 RT have been identified, nucleoside RT inhibitors （NRTIs） and non-nucleoside RT inhibitors （NNRTIs）. In this report, a noval class of non-nucleoside compound with potential RT inhibitory activity were found from the traditional Chinese medicines database （TCMD） using a combination of virtual screening, docking, molecular dynamic simulations, where results were ranked by scoring function of the docking tool. The result indicates that M4753 （a compound derived from TCMD） has not only the lowest bonding energy but also the best match in geometric conformation with the forthcoming NNRTIs. Accordingly M4753 might possibly become a promising lead compound of NNRTIs for AIDS therapy.展开更多
文摘该文从降压靶标醛固酮受体出发,构建其拮抗剂药效团模型,搜索中药化学数据库(traditional Chinese medicines database,TCMD),寻找潜在的中药醛固酮受体拮抗剂,并结合方剂专利检索结果,设计降压中药组方。其中,药效团模型以对人源醛固酮受体具有拮抗活性的33个化合物为研究对象,利用3D-QSAR pharmacophore(Hypogen)模块建立,最优模型由2个氢键受体、3个疏水基团以及4个排除体积组成,预测训练集化合物活性相关系数为0.953 4、测试集相关系数为0.674 8,辨识有效性指数N为2.878、综合评价指数CAI为1.119。采用最优模型对TCMD数据库进行筛选,命中1 700个化学成分,获得86味来源中药材,涉及常用中药24味。由于现有中医经典中未有记载治疗高血压病的用药方案以供参考,故该文利用所得药材在世界传统药物专利数据库(world traditional medicine patent database,WTM)中用于降压的统计结果,针对痰浊中阻型、瘀血阻滞型高血压,探讨了降压组方设计。
基金supported by the National Science Foundation ofChina(40672104)Special Foundation for Excellent Talents of Beijing(200913005022000006)the Science Foundation of Beijing Union University(zk201018x) and the University Talents Project of Beijing Union University~~
基金supported by the grants from Chinese National Science Foundation(No.30472166)the Tianjin Commission of Sciences and Technology under the Contract(No.06YFGZSH07000)
文摘HIV- 1 RT is an important target for the treatment of AIDS. There are two major classes of antiviral agents that inhibit HIV- 1 RT have been identified, nucleoside RT inhibitors （NRTIs） and non-nucleoside RT inhibitors （NNRTIs）. In this report, a noval class of non-nucleoside compound with potential RT inhibitory activity were found from the traditional Chinese medicines database （TCMD） using a combination of virtual screening, docking, molecular dynamic simulations, where results were ranked by scoring function of the docking tool. The result indicates that M4753 （a compound derived from TCMD） has not only the lowest bonding energy but also the best match in geometric conformation with the forthcoming NNRTIs. Accordingly M4753 might possibly become a promising lead compound of NNRTIs for AIDS therapy.
