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目的设计、合成新结构类型的查耳酮类化合物,为新药设计和开发提供有价值的信息。方法根据关于具有抗肿瘤活性的查耳酮类化合物构效关系的初步研究及第三代芳香维甲类的经典构效关系研究,设计并合成了查耳酮类新化合物,并对目标化合物进行人白血病细胞株HL-60细胞毒活性筛选,结合筛选结果,采用SYBYL 7.3软件对所合成化合物进行能量优化及构象分析。结果设计并合成了5个未见报道的查耳酮类新化合物,均经光谱方法鉴定了结构。所有化合物均对HL-60细胞呈现不同程度的细胞毒活性,同时能量优化得到最低能量构象并进行了构象分析。结论本实验为新的查耳酮类化合物的设计提示了信息与依据。
Objective To design and synthesize chalcone compounds of a new type of structure to provide valuable information for the design and development of new drugs. Methods Based on the preliminary studies on the structure-activity relationship of chalcone compounds with anti-tumor activity and the classical structure-activity relationship of the third generation of aromas, a new chalcone compound was designed and synthesized and its target compounds Human leukemia cell line HL-60 cytotoxic activity screening, combined with the screening results, using SYBYL 7.3 software on the synthesis of compounds for energy optimization and conformational analysis. Results Five novel chalcone compounds were reported. Their structures were identified by spectroscopic methods. All of the compounds showed different degrees of cytotoxic activity on HL-60 cells, and at the same time the lowest energy conformation was obtained through energy optimization and conformational analysis was performed. Conclusion This experiment suggests the information and basis for the design of new chalcone compounds.