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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Phenylmethylene hydantoins as prostate cancer invasion and migration inhibitors. CoMFA approach and QSAR analysis.
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Phenylmethylene hydantoins as prostate cancer invasion and migration inhibitors. CoMFA approach and QSAR analysis.

机译：苯甲基乙内酰脲作为前列腺癌的侵袭和迁移抑制剂。 CoMFA方法和QSAR分析。

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摘要

Prostrate cancer constitutes the second leading cause of cancer deaths in men in United States. In the process of discovery of new antiproliferative and anti-metastatic agents against prostate cancer, marine-derived phenylmethylene hydantoin (PMH) derivatives were identified with activity level range between 50 and 200 muM. 3D-QSAR CoMFA model was used in virtual screening of commercially available derivatives of PMH. PMH derivatives with manifold increase in anti-migratory and anti-invasive activities were discovered using wound-healing and Cultrex invasion assays. Benzene ring replacement with other heterocyclic rings did not significantly improve the methylene hydantoins activities. Multivariate analysis performed on the whole series of methylene hydantoins, which further supported the findings of CoMFA model. Predictive QSAR model with conventional r(2) and cross-validated coefficient (q(2)) values up to 0.982 and 0.803 were established. The molecular volume (MV) and the logP were identified as critical parameters for methylene hydatoins migration inhibitory activity. PMH is a novel anti-metastatic lead class with potential therapeutic activity against prostate cancer.
机译：前列腺癌是美国男性癌症死亡的第二大主要原因。在发现针对前列腺癌的新的抗增殖和抗转移剂的过程中，鉴定了海洋来源的苯基亚甲基乙内酰脲（PMH）衍生物，其活性水平在50至200μM之间。 3D-QSAR CoMFA模型用于虚拟筛选市售的PMH衍生物。使用伤口愈合和Cultrex入侵检测发现了具有抗迁移和抗侵袭活性增强的PMH衍生物。用其他杂环取代苯环并不能显着提高亚甲基乙内酰脲的活性。对整个系列的甲基乙内酰脲进行多变量分析，进一步支持了CoMFA模型的发现。建立了具有常规r（2）和交叉验证系数（q（2））值高达0.982和0.803的预测QSAR模型。分子体积（MV）和logP被确定为亚甲基Hydatoins迁移抑制活性的关键参数。 PMH是一种新型的抗转移性铅类，对前列腺癌具有潜在的治疗活性。

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