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首页> 外文期刊>Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents >Molecular modeling studies on 3,4-dihydroquinazolines as trypanothione reductase inhibitors using 3D-QSAR and docking approaches
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Molecular modeling studies on 3,4-dihydroquinazolines as trypanothione reductase inhibitors using 3D-QSAR and docking approaches

机译：使用3D-QSAR和对接方法研究3,4-二氢喹唑啉作为锥虫硫磷还原酶抑制剂的分子模型研究

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摘要

The trypanothione reductase (TryR) has been used as a key validated target to guide drug discovery for human African trypanosomiasis (HAT). 3D-QSAR and docking studies were performed on a series of 3, 4-dihydroquinazolines as TryR inhibitors to establish a molecular model for new drug design. The CoMFA and CoMSIA models resulted from 53 molecules gave r2cv values of 0.591 and 0.574, r2 values of 0.968 and 0.943, respectively. The external validation indicated that CoMSIA model with a valid r2m value of 0.864 exhibited better predictive power than CoMFA model. 3D contour maps generated from CoMFA and CoMSIA along with the docking analyses have identified several key features responsible for the activity. A set of analogs were proposed by utilizing the results revealed in the present study, and were predicted with significantly improved potencies in the developed models. The results can be served as a useful guideline for designing novel 3,4-dihydroquinazoline derivatives with improved activity against human African trypanosomes.
机译：Trypanothione还原酶（TryR）已被用作验证人类非洲锥虫病（HAT）药物发现的关键有效靶标。对一系列3,4-二氢喹唑啉类作为TryR抑制剂进行了3D-QSAR和对接研究，以建立新药设计的分子模型。由53个分子得到的CoMFA和CoMSIA模型给出的r2cv值分别为0.591和0.574，r2值分别为0.968和0.943。外部验证表明，有效r2m值为0.864的CoMSIA模型比CoMFA模型具有更好的预测能力。从CoMFA和CoMSIA生成的3D等高线图以及对接分析已经确定了负责该活动的几个关键特征。通过利用本研究中揭示的结果，提出了一组类似物，并且在开发的模型中预测其具有显着改善的效力。该结果可作为设计新型3,4-二氢喹唑啉衍生物对人类非洲锥虫的活性增强的有用指导。

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