重庆理工大学学报2024，Vol.38Issue(15)：272-280,9.DOI:10.3969/j.issn.1674-8425(z).2024.08.032
自分泌运动因子(ATX)抑制剂的3D-QSAR和分子对接研究
3D-QSAR and molecular docking study of autotoxin inhibitors
摘要
Abstract
Autotoxin (ATX) plays an important role in the pathological processes of cardiovascular diseases,inflammation and tumors.In this study,indole compounds with ATX inhibitory activity are studied by three-dimensional quantitative structure-activity relationship (3D-QSAR) and molecular docking.3D-QSAR models of 40 ATX inhibitors are built by using CoMFA and CoMSIA models to clarify the relationship between the structure of inhibitors and their biological activities.Surflex-Dock is employed for molecular docking to study the binding mode of these compounds with ATX protein.The CoMFA model (q2=0.668,r2=0.992) and CoMSIA model (q2=0.727,r2=0.988) shows they have good predictive ability and mechanism interpretation ability.Molecular docking shows the above compounds bind ATX well.Ser306,Glu232,and His121 are the main amino acid residues that affect the binding of the above compounds with ATX.Our study may provide some insights for the further design and synthesis of ATX inhibitors as well as the development of efficient ATX inhibitors.关键词
自分泌运动因子/抑制剂/三维定量构效关系/分子对接/构效关系Key words
autotoxin/inhibitors/three-dimensional quantitative structure-activity relationship/molecular docking/structure activity relationship分类
生物科学引用本文复制引用
沈燕,潘亮,刘燕,李雪梅,秦菊梅,赵学敏..自分泌运动因子(ATX)抑制剂的3D-QSAR和分子对接研究[J].重庆理工大学学报,2024,38(15):272-280,9.基金项目
重庆市自然科学基金项目(CSTB2022NSCQ-MSX1493) （CSTB2022NSCQ-MSX1493）
