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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields.
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Antiproliferative activity of aroylacrylic acids. Structure-activity study based on molecular interaction fields.

机译：芳酰基丙烯酸的抗增殖活性。基于分子相互作用场的结构活性研究。

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摘要

Antiproliferative activity of 27 phenyl-substituted 4-aryl-4-oxo-2-butenoic acids (aroylacrylic acids) toward Human cervix carcinoma (HeLa), Human chronic myelogenous leukemia (K562) and Human colon tumor (LS174) cell lines in vitro are reported. Compounds are active toward all examined cell lines. The most active compounds bear two or three branched alkyl or cycloalkyl substituents on phenyl moiety having potencies in low micromolar ranges. One of most potent derivatives arrests the cell cycle at S phase in HeLa cells. The 3D QSAR study, using molecular interaction fields (MIF) and derived alignment independent descriptors (GRIND-2), rationalize the structural characteristics correlated with potency of compounds. Covalent chemistry, most possibly involved in the mode of action of reported compounds, was quantitatively accounted using frontier molecular orbitals. Pharmacophoric pattern of most potent compounds are used as a template for virtual screening, to find similar ones in database of compounds screened against DTP-NCI 60 tumor cell lines. Potency of obtained hits is well predicted.
机译：27种苯基取代的4-芳基-4-氧代-2-丁烯酸（芳酰基丙烯酸）在体外对人宫颈癌（HeLa），人慢性骨髓性白血病（K562）和人结肠癌（LS174）细胞系的抗增殖活性是报告。化合物对所有检查的细胞系均具有活性。最具活性的化合物在苯基部分上带有两个或三个支链烷基或环烷基取代基，其效力在低微摩尔范围内。最有效的衍生物之一将HeLa细胞中的细胞周期停滞在S期。使用分子相互作用场（MIF）和派生的比对独立描述子（GRIND-2）进行的3D QSAR研究合理化了与化合物功效相关的结构特征。共价化学最有可能涉及所报告化合物的作用方式，它是使用前沿分子轨道进行定量计算的。大多数有效化合物的药理学模式用作虚拟筛选的模板，以在针对DTP-NCI 60肿瘤细胞系筛选的化合物数据库中找到相似的化合物。很好地预测了获得的命中的效力。

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