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Predicting human plasma protein binding of drugs using plasma protein interaction QSAR analysis (PPI-QSAR)

文献类型：期刊论文

作者Li, Haiyan1; Chen, Zhuxi1; Xu, Xuejun1; Sui, Xiaofan2; Guo, Tao1; Liu, Wei3; Zhang, Jiwen1,4
刊名BIOPHARMACEUTICS & DRUG DISPOSITION
出版日期2011-09
卷号32期号:6页码:333-342
关键词plasma protein interaction QSAR analysis human plasma protein binding prediction intra-molecular descriptors inter-molecular descriptors
ISSN号0142-2782
DOI10.1002/bdd.762
文献子类Article
英文摘要A novel method, named as the plasma protein-interaction QSAR analysis (PPI-QSAR) was used to construct the QSAR models for human plasma protein binding. The intramolecular descriptors of drugs and inter-molecular interaction descriptors resulted from the docking simulation between drug molecules and human serum albumin were included as independent variables in this method. A structure-based in silico model for a data set of 65 antibiotic drugs was constructed by the multiple linear regression method and validated by the residual analysis, the normal Probability-Probability plot and Williams plot. The R(2) and Q(2) values of the entire data set were 0.87 and 0.77, respectively, for the training set were 0.86 and 0.72, respectively. The results indicated that the fitted model is robust, stable and satisfies all the prerequisites of the regression models. Combining intra-molecular descriptors with inter-molecular interaction descriptors between drug molecules and human serum albumin, the drug plasma protein binding could be modeled and predicted by the PPI-QSAR method successfully. Copyright (C) 2011 John Wiley & Sons, Ltd.
WOS关键词HUMAN SERUM-ALBUMIN ; IN-SILICO PREDICTION ; MOLECULAR SIMILARITY ANALYSES ; SPECIES-DIFFERENCES ; MODELS ; AFFINITIES ; DOCKING ; SITES
资助项目Shanghai Postdoctoral Scientific Program[10R21418000] ; Chinese Academy of Sciences[SIMM0912QN-08] ; SA-SIBS[00000000] ; International Science and Technology Cooperation Project[S2010GR0920] ; Ministry of Science and Technology of China[2009ZX09301-001] ; Ministry of Science and Technology of China[2008ZX09401-004]
WOS研究方向Pharmacology & Pharmacy
语种英语
WOS记录号WOS:000294164600003
出版者WILEY-BLACKWELL
源URL[http://119.78.100.183/handle/2S10ELR8/278424]  
专题药物制剂研究中心
中科院受体结构与功能重点实验室
新药研究国家重点实验室
通讯作者Zhang, Jiwen
作者单位1.Chinese Acad Sci, Ctr Drug Delivery Syst, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China;
2.Liaoning Prov Inst Drug & Food Control, Shenyang 110023, Peoples R China;
3.Shenyang Pharmaceut Univ, Sch Pharm, Shenyang 110016, Peoples R China;
4.Peking Univ, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China
推荐引用方式
GB/T 7714		 Li, Haiyan,Chen, Zhuxi,Xu, Xuejun,et al. Predicting human plasma protein binding of drugs using plasma protein interaction QSAR analysis (PPI-QSAR)[J]. BIOPHARMACEUTICS & DRUG DISPOSITION,2011,32(6):333-342.
APA Li, Haiyan.,Chen, Zhuxi.,Xu, Xuejun.,Sui, Xiaofan.,Guo, Tao.,...&Zhang, Jiwen.(2011).Predicting human plasma protein binding of drugs using plasma protein interaction QSAR analysis (PPI-QSAR).BIOPHARMACEUTICS & DRUG DISPOSITION,32(6),333-342.
MLA Li, Haiyan,et al."Predicting human plasma protein binding of drugs using plasma protein interaction QSAR analysis (PPI-QSAR)".BIOPHARMACEUTICS & DRUG DISPOSITION 32.6(2011):333-342.

入库方式： OAI收割

来源：上海药物研究所

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