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《Heilongjiang Animal Science and Veterinary Medicine》 2018-01
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Homology modeling of anti-Salafloxacin ScFv antibody and the mechanism of molecular binding

CAO Zijian;HE Xin;WANG Jianping;ZHANG Xiaotian;WANG Xiaojing;REN Tengfei;LIU Jing;College of Veterinary Medicine,Agricultural University of Hebei;  
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.
【Fund】: 国家自然科学基金项目“兽药重组Sc Fv抗体的分子识别机制及双特异性ScFv抗体研究”(31271869);; 河北省自然科学基金项目“兽药单链抗体微观构象匹配机制及定向进化”(C2015204049);; 河北省大学生创新创业训练计划项目(201610086032);; 河北农业大学大学生创新创业训练计划项目(20160501)
【CateGory Index】: S859.8
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