抗病毒药物奥司他韦的密度泛函和分子对接研究

Dendity Functional and Molecular Docking Study of Oseltamivir

以奥司他韦为研究对象,采用密度泛函理论的B3LYP/6-311G(d,p)方法,用Gaussian 16软件对分子结构进行优化,并对分子静电势(MEP),前线轨道、分子对接进行了计算。通过HOMO-LUMO能量差值预测了奥司他韦的化学活性(化学柔软度和化学势、电负性、硬度),结果表明奥司他韦分子中O7、O8、O9、N1、N5原子很可能是其发挥药理活性的亲电和亲核反应部位。分子对接结果显示,奥司他韦与抗流感药物潜在作用靶点具有较强的亲和力。

The molecular geometries of Oseltamivir were optimized using DFT approach applying B3 LYP/6-311 G(d,p)base set.Moreover,the HOMOs and LUMOs analyses,chemical reactivity parameters,molecular electrostatic potential(MEP)were also performed.The results show that the O7,O8,O9,N1,N5 atoms in the Oseltamivir molecule are likely to be the electrophilic and nucleophilic reaction sites for its pharmacological activity.Furthermore,the molecular docking were studied to check the mode of interactions with the neuraminidase PDB:3 K39.The results indicate that Oseltamivir has a strong affinity with the potential targets of anti-Influenza virus drugs.