四川师范大学学报（自然科学版）2025，Vol.48Issue(3)：367-374,8.DOI:10.3969/j.issn.1001-8395.2025.03.007
扎那米韦类衍生物的分子对接、3D-QSAR和分子设计研究
Molecular Docking,3D-QSAR and Molecular Design Studies on Zanamivir Derivatives
摘要
Abstract
To study the inhibitory activity of zanamivir derivatives on the virus neuraminidase of the avian influenza,22 zanamivir derivatives were selected as ligands and docked with the 3BEQ receptor protein that was downloaded from the PDB(Protein Data Bank)database.The 3D-QSAR model was established by CoMFA and CoMSIA methods,where the cross validation coefficient q2 was 0.599 and non-cross validation coefficient R2 was 0.999 for CoMFA model,while the cross validation coefficient q2 was 0.592 and non-cross validation coefficient R2 was 0.775 for CoMSIA model.The results reveal that both models have good predictive capability.Based on the docking results and 3D-QSAR models,the novel melecules with stronger inhibitory activity were designed.The results are expected to provide useful structural information for the development of new neuraminidase inhibitors and have positive significance for the devel-opment of new drugs for influenza virus.关键词
扎那米韦衍生物/神经氨酸酶抑制剂/分子对接/3D-QSAR/分子设计Key words
zanamivir derivatives/neuraminidase inhibitors/molecular docking/3D-QSAR/molecular design分类
化学引用本文复制引用
施建成,赵丹..扎那米韦类衍生物的分子对接、3D-QSAR和分子设计研究[J].四川师范大学学报（自然科学版）,2025,48(3):367-374,8.基金项目
广西自然科学基金(2013GXNSFAA019019) （2013GXNSFAA019019）
