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对肠道微生物群中介药物代谢的计算分析

Sammie Chum¹, Alberto Naveira Montalvo¹, Soha Hassoun¹

¹Department of Computer Science, Tufts University, Medford, MA 02155, United States.

Computational and structural biotechnology journal

|April 18, 2025

概括

这项研究引入了一种计算方法 (MDM) 来预测肠道微生物如何代谢药物,解决了解药物的有效性和毒性的差距. 该方法成功地识别了肠道微生物环境中的潜在药物代谢物.

科学领域:

微生物学微生物学
药理学药理学是指药理学的学科.
计算生物学计算生物学

背景情况:

肠道微生物群对人类健康和疾病产生重大影响.
微生物药物代谢对药物的疗效和毒性至关重要,但仍未得到充分研究.
研究微生物药物代谢的实验方法是资源密集的.

研究的目的:

开发和验证用于预测肠道微生物介导药物代谢 (MDM) 的计算方法.
为了解药物相互作用与肠道微生物组提供一个框架.

主要方法:

使用来自UHGG,MagMD,MASI,KEGG和RetroRules的数据开发了一个计算分析 (MDM).
为了预测药物代谢物及其生物转化酶,PROXIMAL2工具被代地应用.
潜在的代谢物与UHGG进行了交叉引用,以确定肠道特异性的微生物代谢物.

主要成果:

在MDM分析中,在肠道微生物背景下,实验数据的回忆率高达74%.
平均65%的预测代谢物与肠道微生物环境有关.
该框架在代谢物排名和多步骤途径分析方面展示了多功能性.

结论:

开发的计算框架为预测肠道微生物介导药物代谢提供了一个有希望的方法.
这种工具可以帮助药物开发和理解人类肠道微生物群中的药物相互作用.
通过这种计算方法,在药物开发和人类健康领域的进一步研究和应用得到了便利.

关键词:

生物转化规则,酶预测法药物与微生物的相互作用,微生物药物代谢.我们的肠道微生物群.

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