多尺度分子模型在多靶点抗抑郁药物作用机理、筛选及其生物学评价中的应用研究

21505009
2015
B0310.化学信息学与人工智能
薛伟伟
青年科学基金项目
副教授
重庆大学
21万元
抑郁症;结合自由能计算;多尺度分子模拟;虚拟筛选;多靶点药物
2016-01-01到2018-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Comparison of computational model and X-ray crystal structure of human serotonin transporter: potential application for the pharmacology of human monoamine transporters 期刊论文 Fengyuan Yang;Fingting Fu;Xiaoyu Zhang;Jie Hu;Weiwei Xue;Guoxun Zheng;Bo Li;Yinghong Li;Xiaojun Yao;Feng Zhu
2 Differentiating physicochemical properties between NDRIs and sNRIs clinically important for the treatment of ADHD 期刊论文 Panpan Wang;Tingting Fu;Xiaoyu Zhang;Fengyuan Yang;Guoxun Zheng;Weiwei Xue;Yuzong Chen;Xiaojun Yao;Feng Zhu
3 Exploring the Binding Mechanism of Metabotropic Glutamate Receptor 5 Negative Allosteric Modulators in Clinical Trials by Molecular Dynamics Simulations 期刊论文 Tingting Fu;Guoxun Zheng;Gao Tu;Fengyuan Yang;Yuzong Chen;Xiaojun Yao;Xiaofeng Li;Weiwei Xue;Feng Zhu
4 Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder 期刊论文 Weiwei Xue;Panpan Wang;Gao tu;Fengyuan Yang;Guoxun Zheng;Xiaoxu Li;Xiaofeng Li;Yuzongg Chen;Xiaojun Yao;Feng Zhu
5 Exploring the inhibitory mechanism of approved selective norepinephrine reuptake inhibitors and reboxetine enantiomers by molecular dynamics study 期刊论文 Guoxun Zheng;Weiwei Xue;Panpan Wang;Fengyuan Yang;Bo Li;Xiaofeng Li;Yinghong Li;Xiaojun Yao;Feng Zhu
6 Prediction of the binding mode and resistance profile for a dual-target pyrrolyl diketo acid scaffold against HIV-1 integrase and reverse-transcriptase-associated ribonuclease H 期刊论文 Fengyuan Yang;Guoxun Zheng;Tingting Fu;Xiaofeng Li;Gao Tu;Ying-Hong Li;Xiaojun Yao;Weiwei Xue;Feng Zhu
7 Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study 期刊论文 Weiwei Xue;Panpan Wang;Bo Li;Yinghong Li;Xiaofei Xu;Fengyuan Yang;Xiaojun Yao;Yuzong Chen;Feng Xu;Feng Zhu
8 Differentiating physicochemical properties between addictive and nonaddictive ADHD drugs revealed by molecular dynamics simulation studies 期刊论文 Panpan Wang;Xiaoyu Zhang;Tingting Fu;Shuang Li;Bo Li;Weiwei Xue;Xiaojun Yao;Yuzong Chen;Feng Zhu
9 What Contributes to Serotonin-Norepinephrine Reuptake Inhibitors' Dual-Targeting Mechanism? The Key Role of Transmembrane Domain 6 in Human Serotonin and Norepinephrine Transporters Revealed by Molecular Dynamics Simulation 期刊论文 Weiwei Xue;Fengyuan Yang;Panpan Wang;Guoxun Zheng;Yuzong Chen;Xiaojun Yao;Feng Zhu
10 Recent Advances and Challenges of the Drugs Acting on Monoamine Transporters 期刊论文 Weiwei Xue;Tingting Fu;Guoxun Zheng;Gao Tu;Yang Zhang;Fengyuan Yang;Lin Tao;Lixia Yao;Feng Zhu
11 Computational characterization of the selective inhibition of human norepinephrine and serotonin transporters by an escitalopram scaffold 期刊论文 Guoxun Zheng;Fengyuan Yang;Tingting Fu;Gao Tu;Yuzong Chen;Xiaojun Yao;Weiwei Xue;Feng Zhu
12 Prediction of GluN2B-CT1290-1310/DAPK1 Interaction by Protein⁻Peptide Docking and Molecular Dynamics Simulation 期刊论文 Gao Tu;Tingting Fu;Fengyuan Yang;Lixia Yap;Weiwei Xue;Feng Zhu
13 Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder 期刊论文 Guoxun Zheng;Weiwei Xue;Fengyuan Yang;Yang Zhang;Yuzong Chen;Xiaojun Yao;Feng Zhu
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