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摘要
P-糖蛋白是一种外排转运蛋白,可将物质排出细胞,对药物的药代动力学和药效学特性有重要影响。配体与P-糖蛋白之间相互作用的研究对中枢神经系统药物的设计及其穿过血脑屏障的转运具有意义。此外,由于P-糖蛋白在某些类型的癌症中过表达,因此该蛋白质负责将药物治疗从细胞中排出,因此也用于药物抗性。在这篇综述中,我们描述了报道的底物,抑制剂和调节剂的不同P-糖蛋白结合位点,并专注于提供有关药物和P-糖蛋白相互作用的有用信息的分子对接研究。在结晶结构和同源模型中的对接显示了检测结合位点和负责配体识别的关键残基的潜力。此外,通过分子对接的虚拟筛选区分P-糖蛋白配体与诱饵。我们还讨论了应用于该特定蛋白质的分子对接模拟的挑战和局限性。基于计算结构的方法在研究与P-糖蛋白相互作用的新配体方面非常有用,并提供了解P-糖蛋白分子作用机制的见解。
关键词: P-糖蛋白,同源建模,分子对接,血脑屏障,耐药性,ANP。
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