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通过基于联体的虚拟选,分子对接,分子动力学和MM-GBSA计算来识别和表征有希望的小分子抑制剂

Samia A Elseginy¹

¹Chemical Industries Research Division, Green Chemistry Department, National Research Centre, Cairo, 12622, Egypt. samiaaliph@gmail.com.

Journal of computer-aided molecular design

|March 31, 2024

概括

研究人员发现了一种新型的Eg5抑制剂支架,准一个全囊. 这种化合物有效地抑制了癌细胞中的Eg5 ATPase活性,显示了癌症治疗的潜力.

科学领域:

生物化学生物化学
分子生物学分子生物学
癌症研究癌症研究

背景情况:

基因素螺旋蛋白 (Eg5) 在线粒分裂期间对双极螺旋形成至关重要.
Eg5在染色体分离中的作用使其成为抗癌药物开发的关键目标.

研究的目的:

通过向全囊 (α4/α6/L11) 来识别Eg5抑制剂的新型支架.
评估已识别的化合物对Eg5 ATPase活性的抑制潜力.

主要方法:

基于联体的虚拟选和使用MOE和AutoDock的分子对接.
一个商业复合图书馆的选.
在体外Eg5 ATPase抑制试验.
分子动力学模拟以评估结合稳定性.

主要成果:

化合物5,8-(3-(1H-imidazol-1-ylpropylamino) -3-methyl-7-((naphthalen-3-yl) methyl) -1-H-purine-2,6 (3H,7H) -dione被确定为一种新的Eg5抑制剂支架.
化合物5在2.37 ± 0.15μM时抑制了Eg5 ATPase活性.
分子动力学模拟证实了化合物5在α4/α6/L11全囊中的稳定相互作用.

结论:

化合物5代表了开发Eg5抑制剂的有希望的新型支架.
准α4/α6/L11全囊是Eg5抑制剂发现的可行策略.
这种已识别的化合物对未来的癌症治疗有潜力.

关键词:

有约束力的自由能源.素螺旋蛋白 Eg5 是一种蛋白质.基于连接体的虚拟查.分子动力学分子动力学寻找相似性的搜索

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Protein-protein Interfaces

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