摘要
目的:用分子对接技术预测H IV融合抑制剂是否能对SARS起作用。方法:搜寻H IV gp41融合抑制剂,用DOCK软件分析其与SARS蛋白的S2结构域HR1三聚体晶体结构的亲和力。结果:预测了23个小分子,ADS-J1、ADS-J2、XTT Form azan等几个小分子得分较高,提示与S2结构域有亲和力。结论:发现抗H IV的融合抑制剂有可能对SARS起作用。
Objective: We used docking techniques to investigate whether chemical compounds which inhibit HIV membrane fusion have the ability against fusion of SARS-CoV with target cells. Methods: We searched and selected the chemical compounds against HIV membrane fusion from PubChem database. The binding affinities of HIV fusion inhibitors to SARS-CoV central HR1 coiled coil structure were predicated using DOCK version 5.1.1. Results: The ADS-J1, ADS-J2, XTY Formazan have binding affinities for SARS fusion core, because they obtained high score in docking calculations. Conclusion: Existing HIV membrane fusion inhibitors may have the similar inhibiting activities against SARS-CoV
出处
《江苏大学学报(医学版)》
CAS
2006年第3期200-203,F0005,共5页
Journal of Jiangsu University:Medicine Edition
基金
江苏省高校自然科学研究基金资助项目(01KJB310001)