本项目在中医药"整体性与协同性"、"多成分与多靶点"的理论指导下，以临床上治疗慢粒白血病(CML)有确切疗效的经典中药青黛为研究对象，基于前期研究基础，融合生物信息学、合成化学、分子生物学等现代科学理论，开展系统的基础研究，通过"药效物质立体结构-活性变化规律模型的合理构建→类似活性成分准确模拟预测→药效靶点网络深入探索"的研究，建立中药多成分活性物质综合评价的研究模式。一方面通过分离分析手段、手性合成技术、三维定量构效关系等研究方法，构建合理的"药效物质立体结构-活性变化规律模型"，揭示中药青黛多成分结构差异性与药效差异的量化关系，并用于"类似活性成分模拟预测"；另一方便借助分子动力学模拟技术、反向找靶技术、网络药理学、蛋白质组学等研究手段，进一步研究青黛治疗CML的分子机制，补充和完善其多靶点作用的科学内涵。

"Integrity and cooperativity", along with "multicomponent and multitarget" is the essence of traditional Chinese medicine (TCM) and guiding ideology of this project. Based on the previous studies, Indigo naturalis, with curative effect on CML is intended to be thoroughly studied with the modern scientific thoeries of bioinformatics, synthetic chemistry, molecular biology and so on. The TCM research mode of systematic evaluation of active substances will be established by "construction of reliable stereochemical structure-activity relationship model, prediction of analogous active components, deep exploring of multitarget networks". On the one hand, a reasonable stereochemical structure-activity model will be build for revealing the quantitive relationship between structure and efficacy as well as for predicting similar bioactive compounds by the methods of purification and analysis, chiral synthetic strategies and 3D-QSAR. On the other hand, the molecular mechanism of Indigo naturalis in treating for CML will be explored by means of molecular dynamics simulation technology, reverse molecular docking technology, network pharmacology and proteomics. Finally, the scientific content of TCM with characteristics of multitarget interaction will be more comprehensively disclosed.