Computational Models for Predicting Interactions with Membrane Transporters
文献类型：期刊论文
| 作者 | Xu, Y.2; Shen, Q.2; Liu, X.2 ; Lu, J.2; Li, S.2; Luo, C.2; Gong, L.1; Luo, X.2; Zheng, M.2; Jiang, H.2
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| 刊名 | CURRENT MEDICINAL CHEMISTRY
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| 出版日期 | 2013-05 |
| 卷号 | 20期号:16页码:2118-2136 |
| 关键词 | Computational methods homology modeling membrane transporter phamacophore models QSAR models supervised/unsupervised learning algorithms |
| ISSN号 | 0929-8673 |
| DOI | 10.2174/0929867311320160005 |
| 文献子类 | Article |
| 英文摘要 | Membrane transporters, including two members: ATP-binding cassette (ABC) transporters and solute carrier (SLC) transporters are proteins that play important roles to facilitate molecules into and out of cells. Consequently, these transporters can be major determinants of the therapeutic efficacy, toxicity and pharmacokinetics of a variety of drugs. Considering the time and expense of bio-experiments taking, research should be driven by evaluation of efficacy and safety. Computational methods arise to be a complementary choice. In this article, we provide an overview of the contribution that computational methods made in transporters field in the past decades. At the beginning, we present a brief introduction about the structure and function of major members of two families in transporters. In the second part, we focus on widely used computational methods in different aspects of transporters research. In the absence of a high-resolution structure of most of transporters, homology modeling is a useful tool to interpret experimental data and potentially guide experimental studies. We summarize reported homology modeling in this review. Researches in computational methods cover major members of transporters and a variety of topics including the classification of substrates and/or inhibitors, prediction of protein-ligand interactions, constitution of binding pocket, phenotype of non-synonymous single-nucleotide polymorphisms, and the conformation analysis that try to explain the mechanism of action. As an example, one of the most important transporters P-gp is elaborated to explain the differences and advantages of various computational models. In the third part, the challenges of developing computational methods to get reliable prediction, as well as the potential future directions in transporter related modeling are discussed. |
| WOS关键词 | CANCER RESISTANCE PROTEIN ; ORGANIC ANION TRANSPORTERS ; P-GLYCOPROTEIN INHIBITORS ; H+/ORGANIC CATION ANTIPORTER ; MULTIDRUG EFFLUX PROTEIN ; RETRACTED ARTICLE. SEE ; KIDNEY 293 CELLS ; ABC TRANSPORTER ; MOLECULAR-CLONING ; ESCHERICHIA-COLI |
| 资助项目 | State Key Laboratory of Drug Research[00000000] ; State Key Program of Basic Research of China[2009CB918502] ; National Natural Science Foundation of China[81001399] ; National Natural Science Foundation of China[21021063] ; National Natural Science Foundation of China[81230076] ; National Natural Science Foundation of China[21210003] ; National ST Major Project[2012ZX09301-001-002] ; National ST Major Project[2012ZX09301-001-006] ; Hi-Tech Research and Development Program of China[SS2012AA021103] ; Hi-TECH Research and Development Program of China[2012AA020308] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000317662200005 |
| 出版者 | BENTHAM SCIENCE PUBL LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277641]  |
| 专题 | 药物安全性评价中心 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 药物发现与设计中心 |
| 通讯作者 | Gong, L. |
| 作者单位 | 1.Chinese Acad Sci, Ctr Drug Safety & Evaluat Res, State Key Lab Drug Res, Shanghai Inst Mat Med, Beijing 100864, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Beijing 100864, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Xu, Y.,Shen, Q.,Liu, X.,et al. Computational Models for Predicting Interactions with Membrane Transporters[J]. CURRENT MEDICINAL CHEMISTRY,2013,20(16):2118-2136. |
| APA | Xu, Y..,Shen, Q..,Liu, X..,Lu, J..,Li, S..,...&Jiang, H..(2013).Computational Models for Predicting Interactions with Membrane Transporters.CURRENT MEDICINAL CHEMISTRY,20(16),2118-2136. |
| MLA | Xu, Y.,et al."Computational Models for Predicting Interactions with Membrane Transporters".CURRENT MEDICINAL CHEMISTRY 20.16(2013):2118-2136. |
入库方式： OAI收割
来源：上海药物研究所
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