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Guangzhou Chemistry. 2024, (01)

3D-QSAR Study of Quinolinone BRD4 InhibitorsChinese Full Text

LIU Yaping;CHENG Ping;ZHANG Shuping;School of Materials and Chemistry, University of Shanghai for Science and Technology;

Abstract: Comparative molecular field analysis（CoMFA） and comparative molecular similarity index analysis（CoMSIA） were used to establish 3D-QSAR models of 33 reported quinolinone BRD4 inhibitors, and the relationship between their chemical structure and biological activity was studied. Seven quinolinone BRD4 inhibitors were designed by computer-aided drug design（CADD）. The results showed that the established CoMFA(q~2 = 0.926, r~2 = 0.997, r~2pred= 0.744) and CoMSIA(q~2 = 0.939, r~2 = 0.991, r~... More
Keywords：

quinolinone; BRD4 inhibitor; 3D-QSAR; CoMFA; CoMSIA; ADMET; drug-like properties;

  • DOI：

    10.16560/j.cnki.gzhx.20240105

  • Series：

    (B) Chemistry/ Metallurgy/ Environment/ Mine Industry

  • Subject：

    Organic Chemical Industry

  • Classification Code：

    TQ460.6

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