N-羟基-N'-氨基胍类作为抗癌先导分子：QSAR、合成与生物评价。
N-hydroxy-N'-aminoguanidines as anti-cancer lead molecule: QSAR, synthesis and biological evaluation.
机构信息
Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835215, India.
出版信息
Bioorg Med Chem Lett. 2011 Jun 1;21(11):3324-8. doi: 10.1016/j.bmcl.2011.04.009. Epub 2011 Apr 9.
The intrinsic pharmacophore model (r(pred)(2) and r(m)(2) of 0.858 and 0.725) has been developed and used as a query to screen in-house built library based on N-hydroxy-N'-aminoguanidine (HAG) analogs. The pharmacophoric modeled based HITs were synthesized and evaluated for anticancer activity and cytotoxicity. One of the compounds (15) appeared as promising lead candidate with an IC(50) value of 11 μM yielded in HL-60 promyelocytic leukemia cells. Compound 15 reveals significantly lower cytotoxicity against HeLa and Vero cell with CC(50) values of more than 100 μM.
已经开发并使用内在药效团模型（r(pred)(2) 和 r(m)(2) 分别为 0.858 和 0.725）作为查询，对基于 N-羟基-N'-氨基胍（HAG）类似物的内部构建库进行筛选。基于药效团模型的命中化合物被合成并评估其抗癌活性和细胞毒性。其中一种化合物（15）在 HL-60 早幼粒细胞白血病细胞中表现出有希望的先导候选物，IC(50) 值为 11 μM。化合物 15 对 HeLa 和 Vero 细胞的细胞毒性明显较低，CC(50) 值超过 100 μM。
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