Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, India.
J Enzyme Inhib Med Chem. 2011 Jun;26(3):319-31. doi: 10.3109/14756366.2010.506437. Epub 2010 Sep 17.
2D and 3D quantitative structure-activity relationship studies have been carried out for establishing a correlation between the structural properties of benzyl urea derivatives and their anti-tumour activities. From this correlation, the new chemical entities were designed, and their activity and absorption, distribution, metabolism, excretion, and toxicity properties were also predicted. Finally, the most promising compounds from these screening were synthesized and biologically evaluated for their anti-cancer properties. Compound 1-(2, 4-dimethylphenyl)-3, 3-dimethyl-1-(2-nitrobenzyl) urea (7d) showed significant anti-proliferative activity (at 100 µg/mL) in human cancer cell lines-T-cell leukemia (Jurkat J6), myelogenous leukemia (K562), and breast cancer (MCF-7) compared to reference standard 5-flurouracil.
已经进行了 2D 和 3D 定量构效关系研究，以建立苯甲脒衍生物的结构性质与其抗肿瘤活性之间的相关性。根据这种相关性，设计了新的化学实体，并预测了它们的活性、吸收、分布、代谢、排泄和毒性性质。最后，从这些筛选中选择最有前途的化合物进行合成，并对其抗癌特性进行了生物评价。与参考标准 5-氟尿嘧啶相比，化合物 1-(2,4-二甲基苯基)-3,3-二甲基-1-(2-硝基苄基)脲（7d）在人癌细胞系-T 细胞白血病（Jurkat J6）、髓性白血病（K562）和乳腺癌（MCF-7）中表现出显著的增殖抑制活性（在 100μg/mL 时）。
