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

doi:10.1002/bdd.762

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物制剂研究中心

	Predicting human plasma protein binding of drugs using plasma protein interaction QSAR analysis (PPI-QSAR)
	Li, Haiyan1 ; Chen, Zhuxi 1; Xu, Xuejun 1; Sui, Xiaofan 2; Guo, Tao 1; Liu, Wei 3; Zhang, Jiwen1,4
刊名	BIOPHARMACEUTICS & DRUG DISPOSITION
	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
DOI	10.1002/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.
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关键词	HUMAN SERUM-ALBUMIN ; IN-SILICO PREDICTION ; MOLECULAR SIMILARITY ANALYSES ; SPECIES-DIFFERENCES ; MODELS ; AFFINITIES ; DOCKING ; SITES
WOS研究方向	Pharmacology & Pharmacy
语种	英语
出版者	WILEY-BLACKWELL
WOS记录号	WOS:000294164600003
内容类型	期刊论文
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.