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使用ChEMBL来补充螺旋体药物发现

Gilda Padalino¹, Avril Coghlan², Giampaolo Pagliuca³

¹School of Pharmacy and Pharmaceutical Sciences, Cardiff University, Redwood Building, King Edward VII Avenue, Cardiff CF10 3NB, UK.

|May 27, 2023

概括

在杆杆菌病中,实量体耐药性是一个越来越令人担忧的问题. 这项研究确定了新型化合物,包括具有强烈的抗瘤活性的epoxomicin和CGP60474,加速了对这种被忽视的热带疾病的药物发现.

科学领域:

被忽视的热带疾病研究研究
药物的发现和开发.
寄生虫学的寄生虫学

背景情况:

杆菌仍然是一个主要的全球健康负担,主要通过praziquantel化疗来管理.
现有抗素耐药性分裂体的出现对当前的控制策略构成重大威胁.
加快发现新的抗瘤药物至关重要.

研究的目的:

概述一项战略,通过整合与ChEMBL数据库的schistosome特定资源来加速早期的schistosome药物发现.
为了识别具有抗胞体活性的新型化学化合物.

主要方法:

利用功能性基因组学,生物信息学,化学信息学和表型数据.
使用开放的药物发现数据库ChEMBL.
查化合物以检测ex vivo抗瘤和成年瘤活性,并评估卵子生产抑制.

主要成果:

七种化合物,包括fimepinostat,trichostatin A,NVP-BEP800,luminespib,epoxomicin,CGP60474和staurosporine,显示出亚微分离子抗螺旋菌的功效.
埃波克索米辛,CGP60474和稳氨酸对成年瘤和抑制卵子生产表现出强大,快速起作用的作用.
根据ChEMBL的毒性数据,CGP60474,luminespib和TAE684被认为是有前途的新型抗胆固醇候选药物.

结论:

综合方法有效地加快了新的抗瘤候选药物的鉴定和临床前进展.
这一策略对于补充先进抗胞体化合物的有限管道至关重要.
像CGP60474这样的新型化合物显示出对抗抗素抗性杆菌病的显著潜力.

关键词:

切姆布尔 (Chembl) 是一个成人虫成人的虫.生物信息学是一种生物信息学.细胞毒性细胞毒性药物发现管道的管道这种疾病叫做schistosomiasis.这样,我们就有了schistosomulaula.

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