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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Identification of novel urease inhibitors: pharmacophore modeling, virtual screening and molecular docking studies
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Identification of novel urease inhibitors: pharmacophore modeling, virtual screening and molecular docking studies

机译：新型脲酶抑制剂的鉴定：药物造型建模，虚拟筛选和分子对接研究

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Pharmacophore modeling and atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR) have been developed on N-acylglycino- and hippurohydroxamic acid derivatives, which are known potential inhibitors of urease. This is followed by virtual screening and ADMET (absorption, distribution, metabolism, excretion and toxicity) studies on a large library of known drugs in order to get lead molecules as Helicobacter pylori urease inhibitors. A suitable three-featured pharmacophore model comprising one H-bond acceptor and two H-bond donor features (ADD.10) has been found to be the best QSAR model. An external library of compounds (similar to 3000 molecules), pre-filtered using Lipinski's rule of five, has been further screened using the pharmacophore model ADD.10. By analyzing the fitness of the hits with respect to the pharmacophore model and their binding interaction inside the urease active site, four molecules have been predicted to be extremely good urease inhibitors. Two of these have significant potential and should be taken up for further drug-designing process.
机译：Pharmacophore建模和基于原子的三维定量结构 - 活性关系（3D-QSAR）已经在N-酰基甘油和海马和河羊酰胺酸衍生物上开发，这是已知的脲酶的潜在抑制剂。随后是虚拟筛选和备注（吸收，分布，代谢，排泄和毒性，排泄和毒性）研究，以使铅分子作为幽门螺杆菌脲酶抑制剂。已经发现包含一个H键受体和两个H键助剂特征（Add.10）的合适的三种药物药长模型是最好的QSAR模型。使用Pharmacophore模型Add.10进一步筛选了使用Lipinski的规则预过滤的化合物（类似于3000分子）的外部库。通过分析释放对药疗法模型的适应性及其在脲酶活性位点内的结合相互作用，预计四种分子是极良好的脲酶抑制剂。其中两个具有显着的潜力，应该用于进一步的药物设计过程。

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