荧光光谱法和分子对接研究拉米夫定、依非韦伦、替诺福韦与牛血清白蛋白的相互作用及机制

发布时间：2018-03-11 08:02

  本文选题：拉米夫定　切入点：依非韦伦　出处：《中国药房》2017年01期 　论文类型：期刊论文

【摘要】：目的:研究拉米夫定、依非韦伦、替诺福韦与牛血清白蛋白(BSA)的相互作用及其机制。方法:通过荧光光谱法研究不同温度下不同浓度的拉米夫定、依非韦伦、替诺福韦与BSA的结合反应,分别测定其荧光强度,根据Stern-Volmer方程等公式计算动态猝灭常数(KSV)、表观猝灭常数(Kq)、结合常数(KA)、结合位点(n)和热力学焓变(ΔH)、自由能变(ΔG)、熵变(ΔS),并运用Sybyl6.7 Flex X模块建立这3种药物与BSA的分子对接模型。结果:3种药物与BSA相互作用的Kq均大于2.0×1010L/(mol·s),且随温度的升高而降低,n均接近于1,其热力学函数ΔG0、ΔS0、ΔH0。分子对接模型显示,3种药物主要与BSA的Sudlow部位Ⅰ亚结构域发生结合。结论:3种药物与BSA之间存在相互作用,荧光猝灭方式以静态猝灭为主,结合反应为自发分子作用过程,结合作用力均以氢键和范德华力为主。荧光试验和分子对接研究结果一致,两者可相互补充。
[Abstract]:Objective: to study the interaction and mechanism of lamivudine, efoviridine, tenofovir with bovine serum albumin (BSA). The binding reaction of tenofovir with BSA was used to determine the fluorescence intensity of tenofovir. According to the formula of Stern-Volmer equation, the dynamic quenching constants, the apparent quenching constants, the apparent quenching constants, the binding constants and the thermodynamic enthalpy change (螖 H ~ (1), free energy change (螖 G ~ (1)), entropy variation (螖 S ~ (2)) are calculated, and the molecular pairs of the three drugs with BSA are established by using the Sybyl6.7 Flex X module. Results the Kq of the three drugs interacting with BSA was larger than 2.0 脳 10 ~ (10) L / L / mol 路s ~ (-1), and decreased with the increase of temperature, and the thermodynamic functions 螖 G _ 0, 螖 S _ 0, 螖 H _ (0) were close to 1. The molecular docking model showed that the three drugs mainly interacted with the Sudlow site 鈪，

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