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首页> 外文期刊>SAR and QSAR in Environmental Research >Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A(2A) antagonists/MAO-B inhibitors
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Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A(2A) antagonists/MAO-B inhibitors

机译：药效基团生成，基于原子的3D-QSAR，HQSAR和苯并噻嗪和脱氮杂黄嘌呤衍生物作为双重A（2A）拮抗剂/ MAO-B抑制剂的活性悬崖分析

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摘要

Dual inhibition of A(2A) and MAO-B is an emerging strategy in neurodegenerative diseases, such as Alzheimer's disease (AD) and Parkinson's disease (PD). In this study, atom-based three-dimensional quantitative structure-activity relationship (3D-QSAR) and hologram quantitative structure-activity relationship (HQSAR) models were generated with benzothiazine and deazaxanthine derivatives. Based on activity against A(2A) and MAO-B, two statistically signi?cant 3D-QSAR models (r(2) = 0.96, q(2) = 0.76 and r(2) = 0.91, q(2) = 0.63) and HQSAR models (r(2) = 0.93, q(2) = 0.68 and r(2) = 0.97, q(2) = 0.58) were developed. In an activity cliff analysis, structural outliers were identified by calculating the Mahalanobis distance for a pair of compounds with A(2A) and MAO-B inhibitory activities. The generated 3D-QSAR and HQSAR models, activity cliff analysis, molecular docking and dynamic studies for dual target protein inhibitors provide key structural scaffolds that serve as building blocks in designing drug-like molecules for neurodegenerative diseases.
机译：A（2A）和MAO-B的双重抑制是神经退行性疾病（例如阿尔茨海默氏病（AD）和帕金森氏病（PD））中的新兴策略。在这项研究中，基于苯并噻嗪和脱氮杂黄嘌呤衍生物生成了基于原子的三维定量构效关系（3D-QSAR）和全息图定量构效关系（HQSAR）模型。基于针对A（2A）和MAO-B的活动，两个具有统计学意义的3D-QSAR模型（​​r（2）= 0.96，q（2）= 0.76和r（2）= 0.91，q（2）= 0.63 ）和HQSAR模型（​​r（2）= 0.93，q（2）= 0.68和r（2）= 0.97，q（2）= 0.58）。在活性悬崖分析中，通过计算一对具有A（2A）和MAO-B抑制活性的化合物的马氏距离来确定结构异常值。生成的3D-QSAR和HQSAR模型，活性悬崖分析，分子对接和双靶蛋白抑制剂的动力学研究提供了关键的结构支架，这些支架是设计神经退行性疾病的类药物分子的基础。

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