基于药物信息学方法设计 ABC 转运体的天然产物型配体。
Pharmacoinformatic approaches to design natural product type ligands of ABC-transporters.
机构信息
Department of Medicinal Chemistry, University of Vienna, Vienna, Austria.
出版信息
Curr Pharm Des. 2010 May;16(15):1742-52. doi: 10.2174/138161210791163992.
ABC-transporter have been recognized as being responsible for multiple drug resistance in tumor therapy, for decreased brain uptake and low oral bioavailability of drug candidates, and for drug-drug interactions and drug induced cholestasis. P-glycoprotein (ABCB1), the paradigm protein in the field, is mainly effluxing natural product toxins and shows very broad substrate specificity. Within this article we will highlight SAR and QSAR approaches for designing natural product type inhibitors of ABCB1 and related proteins as well as in silico strategies to predict ABCB1 substrates and inhibitors in order to design out undesirable drug/protein interaction.
ABC 转运蛋白已被认为是肿瘤治疗中多种药物耐药、候选药物脑摄取减少和口服生物利用度低以及药物-药物相互作用和药物诱导的胆汁淤积的原因。多药耐药蛋白（ABCB1）是该领域的典型蛋白，主要是外排天然产物毒素，表现出非常广泛的底物特异性。在本文中，我们将重点介绍设计 ABCB1 及相关蛋白天然产物类型抑制剂的 SAR 和 QSAR 方法，以及预测 ABCB1 底物和抑制剂的计算策略，以设计出不良的药物/蛋白相互作用。
Zotero 插件