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在癌症治疗中针对PARP10的基纳林分子的计算设计和结构洞察力

Revathi Gnanavelou1, Manikandan Jayaraman2, Jeyakanthan Jeyaraman2

  • 1Department of Pharmaceutical Chemistry, College of Pharmacy, Mother Theresa Post Graduate and Research Institute of Health Sciences, (A Govt. of Puducherry Institution), Puducherry, 605 006, India.

Journal of molecular graphics & modelling
|March 18, 2025
PubMed
概括

研究人员通过计算选了365种奎纳林衍生物,以找到用于乳腺癌治疗的新型聚 (ADP-ribose) 聚合酶 (PARP) 抑制剂. 确定了三个有前途的quinazoline支架,显示了在克服多药物耐药性方面提高药物疗效和降低毒性的潜力.

关键词:
自由能源的景观.分子动力学模拟模型这是一种PARP抑制剂.主要组件分析的主要组件分析.基纳佐林 脚手架 基纳佐林脚手架

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