苦味
生物信息学
配体(生物化学)
化学
虚拟筛选
人类健康
药物发现
生化工程
计算生物学
药理学
品味
计算机科学
受体
生物信息学
医学
生物
生物化学
工程类
环境卫生
基因
作者
Gerardo De León,Eleonore Fröhlich,Sharareh Salar-Behzadi
标识
DOI:10.1016/j.ijpharm.2021.120486
摘要
Abstract The growing pharmaceutical interest in the human bitter taste receptors (hTAS2Rs) has two dimensions; i) evaluation of the bitterness of active pharmaceutical compounds, in order to develop strategies for improving patients' adherence to medication, and ii) application of ligands for extra-cellular hTAS2Rs for potential preventive therapeutic achievements. The result is an increasing demand on robust tools for bitterness assessment and screening the receptor-ligand affinity. In silico tools are useful for aiding experimental-screening, as well as to elucide ligand-receptor interactions. In this review, the ligand-based and structure-based approaches are described as the two main in silico tools for bitter taste analysis. The strengths and weaknesses of each approach are discussed. Both approaches provide key tools for understanding and exploiting bitter taste for human health applications.
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