A QSAR and Pharmacophore Survey on Tyrosine Kinase Inhibitors with Effect on Epidermal Growth Factor Receptor

Q4 Pharmacology, Toxicology and Pharmaceutics

Current Enzyme Inhibition Pub Date : 2023-12-20 DOI:10.2174/0115734080272807231127050546

Atefeh Hajiagha Bozorgi, Fatemeh Samadi

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引用次数: 0

Abstract

Upon this, a large dataset of molecules was applied to create a QSAR model for the prediction of the inhibitory activity of molecules against the epidermal growth factor receptor. Using MOE software, molecular descriptors were calculated in 3d, and a model was built. 9 descriptors were selected, which describe the energy, shape, and hydrophobicity of the molecules. A pharmacophoric map was also created, and 3 important features were selected: Hydrophobic areas, H-bond acceptor regions, and Aromatic moieties. Upon this, a large dataset of molecules were applied to create a QSAR model for prediction of inhibitory activity of molecules against epidermal growth factor receptor. Using MOE software, molecular descriptors were calculate3d and a model was built These findings proved the results obtained result from the QSAR model. 9 descriptors were selected which are describe energy, shape and hydrophobicity of the molecules. Pharmacophoric map was also created and 3 important features were selected: Hydrophobic areas, H-bond acceptor regions and Aromatic moieties.

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对表皮生长因子受体有效的酪氨酸激酶抑制剂的 QSAR 和药理调查

在此基础上，应用大量分子数据集创建了一个 QSAR 模型，用于预测分子对表皮生长因子受体的抑制活性。使用 MOE 软件计算了分子描述符的三维空间，并建立了一个模型。共选择了 9 个描述符，用于描述分子的能量、形状和疏水性。还创建了药效图，并选择了 3 个重要特征：疏水区域、H 键受体区域和芳香分子。在此基础上，应用大量分子数据集创建了一个 QSAR 模型，用于预测分子对表皮生长因子受体的抑制活性。这些研究结果证明了 QSAR 模型得出的结果。选定的 9 个描述符分别描述了分子的能量、形状和疏水性。还绘制了药效图，并选择了 3 个重要特征：疏水区域、H 键受体区域和芳香分子。

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来源期刊

Current Enzyme Inhibition Pharmacology, Toxicology and Pharmaceutics-Drug Discovery

CiteScore

1.30

自引率

0.00%

发文量

期刊介绍： Current Enzyme Inhibition aims to publish all the latest and outstanding developments in enzyme inhibition studies with regards to the mechanisms of inhibitory processes of enzymes, recognition of active sites, and the discovery of agonists and antagonists, leading to the design and development of new drugs of significant therapeutic value. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of enzymes that can be exploited for drug development. Current Enzyme Inhibition is an essential journal for every pharmaceutical and medicinal chemist who wishes to have up-to-date knowledge about each and every development in the study of enzyme inhibition.