Structure-based in silico model profiles the binding constant of poorly soluble drugs with beta-cyclodextrin
文献类型：期刊论文
| 作者 | Li, Haiyan1,2 ; Sun, Jin1; Wang, Yongjun1; Sui, Xiaofan3; Sun, Le1; Zhang, Jiwen2; He, Zhonggui1
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| 刊名 | EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
 |
| 出版日期 | 2011-01-18 |
| 卷号 | 42期号:1-2页码:55-64 |
| 关键词 | Poorly soluble drugs beta-Cyclodextrin inclusion complex Binding constant In silico model |
| ISSN号 | 0928-0987 |
| DOI | 10.1016/j.ejps.2010.10.006 |
| 文献子类 | Article |
| 英文摘要 | Cyclodextrin inclusion complexation technique is the key method to enhance the solubility and absorption of poorly soluble drugs in the early development stage, and thus it is essential to predict the binding constant between drug molecules and cyclodextrin. Structure-based in silica model was constructed for a data set of 86 poorly soluble drugs and used to profile the binding constant of drug-beta-cyclodextrin inclusion complex. The stepwise regression was employed to select the optimum subset of the independent variables. The in silico model was built by the multiple linear regression method and validated by the residual analysis, the normal Probability-Probability plot and Williams plot. For the entire data set, the R-2 and Q(2) of the model were 0.78 and 0.67, respectively. The results indicated that the fitted model is robust, stable and satisfies all the prerequisites of the regression models. The chemical space position and important contributors were compared between selected drug molecules and organic compounds available in the literature. It was suggested that the binding behavior of drug molecules with beta-CD should differ from that of the common organic compounds. Focusing on structurally diverse drugs, the in silica model can be used as an efficient tool to rapidly screen the drug-beta-cyclodextrin inclusion complex stability and to rationally design the new drug delivery system of poorly soluble drugs. (C) 2010 Elsevier B.V. All rights reserved. |
| WOS关键词 | INCLUSION COMPLEX ; DISSOLUTION RATE ; AQUEOUS-SOLUTION ; STABILITY-CONSTANT ; PHYSICOCHEMICAL CHARACTERIZATION ; CARRIER SYSTEMS ; VIVO EVALUATION ; SOLID-STATE ; SOLUBILITY ; NMR |
| 资助项目 | Chinese Academy of Sciences[SIMM0912QN-08] ; International Science & Technology Cooperation[S2010GR0920] ; Ministry of Science and Technology of China[2009ZX09301-001] ; Ministry of Science and Technology of China[2008ZX09401-004] ; Ministry of Science and Technology of China[2008BAI51B03] ; Shanghai Postdoctoral Scientific Program[10R21418000] ; Science and Technology Commission of Shanghai Municipality[08DZ1980200] ; National Key Science and Technology Special Projects[2009ZX09301-001] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000286708600008 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278623]  |
| 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 | Sun, Jin |
| 作者单位 | 1.Shenyang Pharmaceut Univ, Sch Pharm, Dept Biopharmaceut, Shenyang 110016, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Drug Delivery Syst, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 3.Liaoning Prov Inst Drug & Food Control, Shenyang 110023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Haiyan,Sun, Jin,Wang, Yongjun,et al. Structure-based in silico model profiles the binding constant of poorly soluble drugs with beta-cyclodextrin[J]. EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,2011,42(1-2):55-64. |
| APA | Li, Haiyan.,Sun, Jin.,Wang, Yongjun.,Sui, Xiaofan.,Sun, Le.,...&He, Zhonggui.(2011).Structure-based in silico model profiles the binding constant of poorly soluble drugs with beta-cyclodextrin.EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,42(1-2),55-64. |
| MLA | Li, Haiyan,et al."Structure-based in silico model profiles the binding constant of poorly soluble drugs with beta-cyclodextrin".EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES 42.1-2(2011):55-64. |
入库方式： OAI收割
来源：上海药物研究所
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