在Silico方法支持药物重定向Leishmaniasis:一个范围审查
Gustavo Scheiffer1, Karime Zeraik Abdalla Domingues1, Daniela Gorski1
1Postgraduate Program in Pharmaceutical Sciences, Department of Pharmacy, Federal University of Paraná, Curitiba 80210-170, Paraná, Brazil.
EXCLI journal
|October 18, 2024
概括
计算药物重定向显示了利什曼病治疗的前景. 在 silico 方法中确定了 15 种具有低微分子抑制的药物,突出了对这种被忽视的疾病的潜在新疗法.
科学领域:
- 计算化学和药物发现
- 寄生虫学和传染性疾病
- 药理学和治疗学 药理学和治疗学
背景情况:
- 莱什曼病缺乏足够的治疗选择,特别是在资源有限的环境中.
- 具有成本效益的策略对于识别新的候选药物至关重要.
- 药物重定向提供了一种可行的方法来加速治疗开发.
研究的目的:
- 绘制和分析使用in silico方法论用于针对莱什曼病的药物再利用的研究.
- 确定用于莱什曼病药物发现的计算方法和目标.
- 评估in silico选用于识别新型抗莱什曼尼毒剂的潜力.
主要方法:
- 根据JBI的建议进行范围审查.
- 在PubMed,Scopus和Web of Science上进行系统的文献搜索.
- 包括使用计算方法用于反莱什曼药物重定位的初级研究.
主要成果:
- 包括34项研究,分子对接是最常见的方法 (n=25).
- 报告了154种独特的配体和72种不同的向物,包括固醇14-α脱甲基酶和三甲减少酶.
- 15种药物在体外显示出对Leishmania spp.的抑制 (IC50<10μM).
结论:
- 在 silico 药物重定向已经确定了利什曼病治疗的有希望的候选人.
- 需要对已识别的化合物进行进一步的体外和体内验证.
- 先进的计算方法和更广泛的目标查可以增强未来的药物发现工作.
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