中药活性成分筛选与药理机制研究用麻黄苦杏仁桂枝甘草活性成分 - 靶点关联及理化药代动力学数据

中药活性成分筛选、药理机制研究及中药创新药研发用涵盖麻黄、苦杏仁、桂枝、甘草 4 种解表止咳类常用中药共 132 条活性成分记录，主要内容包括活性成分分子标识（TCMSP 数据库 ID、SMILES 化学结构、中英文名称）、理化性质指标（分子量、LogP、氢键供体 / 受体）、药代动力学参数（口服生物利用度、Caco-2 渗透性、类药性评分、半衰期）及作用靶点关联信息（人体细胞模型来源、KEGG 数据库匹配靶点基因、靶点核心功能与中药功效关联），用途为支撑中药高活性 / 高成药性成分筛选、中药治疗疾病的分子机制解析及中药创新药研发的体外实验设计，覆盖中药活性成分从分子结构到药理作用的完整研究维度的数据集合。This dataset contains 132 active ingredient records from four commonly used traditional Chinese medicine (TCM) herbs for relieving exterior syndrome and relieving cough, namely Ephedra sinica, Armeniacae Semen Amarum, Cinnamomi Ramulus and Glycyrrhizae Radix et Rhizoma, and is designed for applications including TCM active ingredient screening, pharmacological mechanism research and TCM innovative drug development. Its core content covers molecular identifiers of active ingredients (TCMSP database IDs, SMILES chemical structures, and their Chinese and English names), physicochemical property indicators (molecular weight, LogP, hydrogen bond donors and acceptors), pharmacokinetic parameters (oral bioavailability, Caco-2 permeability, drug-likeness score and half-life), and associated target information (sources of human cell models, target genes matched via the KEGG database, and the correlation between the core functions of the targets and the efficacy of the TCMs). This dataset supports the screening of highly active or high drug-likeness TCM active ingredients, the elucidation of the molecular mechanisms of TCMs in disease treatment, and the design of in vitro experiments for TCM innovative drug development, covering the complete research dimensions of TCM active ingredients from molecular structures to pharmacological effects.

搜集汇总

背景与挑战

背景概述

该数据集专注于中药麻黄、苦杏仁、桂枝、甘草的活性成分研究，提供了这些成分与靶点之间的关联数据以及理化药代动力学性质。它旨在支持中药活性成分的筛选和药理机制分析，为相关科研和药物开发提供关键参考。数据集由专业企业登记，体现了其在中药现代化研究中的实用性和权威性。