通过化学信息学对细菌质子合寡转运器YdgR的基质空间分析
Salvia Sajid1,2, Marcus M K Nielsen2, Ruqaiya Khalil3,4
1Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
FEMS microbiology letters
|June 10, 2023
概括
质子依赖的寡转运器 (POT) 可以运输许多基质. 研究人员发现,肉氨酸是载体YdgR的基质,但Tanimoto相似性和ADME属性是识别POT基质的不良预测因素.
科学领域:
- 生物化学 生物化学
- 分子生物学分子生物学
- 药理学 药理学是指药理学的学科.
背景情况:
- 质子依赖性寡转运体 (POT) 呈现基质杂交性,并且在整个生命周期中保持稳定.
- 一种二酸-光体结合物是YdgR转运器的已知基质,通常用作光记者.
- 了解YdgR的基质特异性对于药物运输研究至关重要.
研究的目的:
- 为了调查YdgR传送器的基板空间.
- 评估Tanimoto相似性和ADME特性在预测YdgR基底中的实用性.
- 为了确定YdgR传送器的新基质.
主要方法:
- 使用Tanimoto相似度指数进行化学信息分析以选化合物.
- 基于细胞的运输测定,以测试所选化合物的YdgR介导运输.
- 分子对接研究分析化合物和YdgR之间的相互作用.
主要成果:
- 八种化合物被选为YdgR运输,包括 sinalbin,酸,卡诺辛,雅斯蒙酸,N-乙酸,N-乙酸,酸,酸盐,和N-乙酸.
- 通过运输试验和分子对接,只有肉被证实是YdgR的基质.
- 其他测试的化合物既不是YdgR.的抑制剂,也不是基质.
结论:
- 肉氨酸是YdgR转运器的基质.
- 坦尼莫托相似性指数和ADME属性不是确定YdgR基质,特别是二的可靠预测指标.
- 需要进一步的研究来开发有效的策略来预测POT传送基板.
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