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当前位置: 首页 > 文章 > 抗沙拉沙星ScFv同源模拟及分子结合机制 黑龙江畜牧兽医 2018 (1) 47-51+250-251
Position: Home > Articles > Homology modeling of anti-Salafloxacin ScFv antibody and the mechanism of molecular binding Heilongjiang Animal Science and Veterinary Medicine 2018 (1) 47-51+250-251

抗沙拉沙星ScFv同源模拟及分子结合机制

作  者：
曹子健;何欣;王建平;张晓甜;王晓静;任腾飞;刘静
单  位：
河北农业大学动物医学院
关键词：
单链抗体;喹诺酮类药物;沙拉沙星;同源模拟;分子对接;作用机制
摘  要：
为了研究抗沙拉沙星单链抗体(ScFv)的三维结构模型,确定其与沙拉沙星等喹诺酮类药物的作用机制,试验采用SOE-PCR方法构建抗沙拉沙星ScFv,结合同源模拟技术模建其结构并借助SAVES和Mol Probity等软件对不同模型进行评价,确定最终受体模型并与沙拉沙星等喹诺酮类药物进行分子对接计算及可视化分析。结果表明:YASARA多模板所建立的三维结构模型的ERRAT、VERIFY 3D和Ramachandran Plot评估结果分别为92.523、100%和99.6%,优于SWISS-MODEL所建模型。选择前者与10种氟喹诺酮类药物对接,发现Trp50、Tyr99、Tyr162、Trp221和Tyr226等氨基酸残基是抗体与药物小分子相互作用的主要位点,并且主要分子间作用为疏水作用。说明在抗体可变区的基础上可以通过分子生物学方法构建单链抗体,结合计算机辅助理性设计可以获得单链抗体结构,了解其作用机制。
译  名：
Homology modeling of anti-Salafloxacin ScFv antibody and the mechanism of molecular binding
作  者：
CAO Zijian;HE Xin;WANG Jianping;ZHANG Xiaotian;WANG Xiaojing;REN Tengfei;LIU Jing;College of Veterinary Medicine,Agricultural University of Hebei;
关键词：
ScFv;;qinolone;;Sarafloxacin;;homology modeling;;molecular docking;;mechanism
摘  要：
The aim of the present study was to analyze the three dimensional structure of anti-Sarafloxacin Single chain fragments variable( ScFv)antibody and the binding mechanism with Quinolones. The ScFv antibody of anti-Sarafloxacin was constructed by SOE-PCR method. Then the structure models of ScFv antibody was constructed by homologous simulation method. Two different three-dimensional structure models were analyzed by using SAVES and Mol Probity softwares. The final model of the receptor was definited. Then the model and Quinolones were subjected to molecular docking calculation and visualization analysis. The results showed that the 3 D structure established by YASARA multi-model was better than that by SWISS-MODEL. The ERRAT,VERIFY 3 D and Ramachandran Plot results of the 3 D structure model were 92. 523,100% and99. 6%,respectively. The 10 Quinolones docking results showed that the Trp50,Tyr99,Tyr162,Trp221 and Tyr226 residues of the ScFv antibody were the main amino acid residues that interacted with drug molecules,and the main intermolecular interaction was hydrophobic effect. This study illustrated that on the basis of antibody variable region,ScFv antibody could be constructed by molecular biological method. The structure of the ScFv antibody could be obtained by computer assistant rational design,and the mechanism could also be understood.

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