Molecular modeling studies on 3,4-dihydroquinazolines as trypanothione reductase inhibitors using 3D-QSAR and docking approaches
Molecular modeling studies on 3,4-dihydroquinazolines as trypanothione reductase inhibitors using 3D-QSAR and docking approaches
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使用 3D-QSAR 和对接方法对 3,4-二氢喹唑啉作为锥硫酮还原酶抑制剂进行分子建模研究
DOI：
10.1007/s00044-012-0335-0
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发表时间：
2013-08
影响因子：
2.6
通讯作者：
Chen, Wei-Min
中科院分区：
文献类型：
--
作者：
Ruan, Zhi-Xiong;Huangfu, De-Sheng;Sun, Ping-Hua;Chen, Wei-Min
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 rcv2 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 rm2 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.
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影响因子：
7.3
作者：
Böhm, M;Stürzebecher, J;Klebe, G
通讯作者：
Klebe, G
影响因子：
5.6
作者：
Zhang B;Li Y;Zhang H;Ai C
通讯作者：
Ai C
DOI：
10.1007/978-1-4612-4874-3_6
发表时间：
1986
期刊：
--
影响因子：
--
作者：
K. Limburg;M. Moran
通讯作者：
K. Limburg;M. Moran
DOI：
10.1002/wcms.69
发表时间：
2012-01-01
影响因子：
11.4
作者：
Clark, Robert D.;Norinder, Ulf
通讯作者：
Norinder, Ulf
影响因子：
7.3
作者：
Wang, RX;Lu, YP;Wang, SM
通讯作者：
Wang, SM