广州化学2024，Vol.49Issue(1)：56-61,6.DOI:10.16560/j.cnki.gzhx.20240105
喹啉酮类BRD4抑制剂的3D-QSAR研究
3D-QSAR Study of Quinolinone BRD4 Inhibitors
刘亚平 1程平 1张淑平1
作者信息
- 1. 上海理工大学 材料与化学学院,上海 200093
- 折叠
摘要
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(q2 = 0.926,r2 = 0.997,r2pred = 0.744)and CoMSIA(q2 = 0.939,r2 = 0.991,r2pred = 0.786)models had good predictive ability.Seven new quinolone BRD4 inhibitors designed based on these models had high activity,and their ADMET properties and drug-likeness were evaluated.The above results are helpful for the modification and development of more effective quinolone BRD4 inhibitors.关键词
喹啉酮/BRD4 抑制剂/3D-QSAR/CoMFA/CoMSIA/ADMET/类药性Key words
quinolinone/BRD4 inhibitor/3D-QSAR/CoMFA/CoMSIA/ADMET/drug-like properties分类
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刘亚平,程平,张淑平..喹啉酮类BRD4抑制剂的3D-QSAR研究[J].广州化学,2024,49(1):56-61,6.
