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Review Article

Virtual Screening and Molecular Docking

卷 29, 期 2, 2022

发表于: 27 December, 2021

页: [166 - 188] 页: 23

弟呕挨: 10.2174/0929867328666210915102920

价格: $65

摘要

胃肠道间质瘤（GIST）是不寻常的癌症，在胃肠道壁的特化细胞中发展。涉及单药，组合和快速互补抑制剂循环的各种策略现在正用于控制此类肿瘤。基于有希望的早期临床试验经验，某些新型KIT和PDGFRA酪氨酸激酶抑制剂已经显示出先进的临床发展。对酪氨酸激酶抑制剂的耐药性带来了巨大的困难，患者现在需要额外的治疗选择。本文描述并讨论了过去五年（2016-2020年）使用虚拟筛选和对接方法开发新型c-KIT激酶抑制剂的情况。计算技术可用于补充实验研究，以确定用于治疗用途的新候选分子。分子建模策略允许分析化合物有效结合c-KIT所必需的特性。通过这样的分析，可以发现和设计针对在肿瘤发展中起关键作用的癌症相关蛋白质（包括突变菌株）的新型抑制剂。对接在检测负责配体识别的关键残基方面显示出潜力，并且非常有助于了解活性位点中的相互作用，这些相互作用可用于开发新的化合物/类抗癌药物并帮助数百万癌症患者。

关键词: 新型c-Kit抑制剂，药物设计，分子对接，GIST，PDGFRA，GA。

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