نتایج جستجو برای: qsar molecular docking

تعداد نتایج: 645530  

Journal: :Molecular bioSystems 2015
Shaojie Ma Guohua Zeng Danqing Fang Juping Wang Wenjuan Wu Wenguo Xie Shepei Tan Kangcheng Zheng

Recently, the development of Src/Abl (c-Src/Bcr-Abl tyrosine kinases) dual inhibitors has attracted considerable attention from the research community for treatment of malignancies. In order to explore the different structural features impacting the Src and Abl inhibitory activities of N(9)-arenethenyl purines and to investigate the molecular mechanisms of ligand-receptor interactions, a molecu...

2016
Carlos Navarro-Retamal Julio Caballero

In the last years, the interactions of flavonoids with protein kinases (PKs) have been described by using crystallographic experiments. Interestingly, different orientations have been found for one flavonoid inside different PKs and different chemical substitutions lead to different orientations of the flavonoid scaffold inside one PK. Accordingly, orientation predictions of novel analogues cou...

2012
Hao Zhang Jinhang Zan Guangyun Yu Ming Jiang Peixun Liu

Inducible Nitric Oxide Synthase (iNOS) has been involved in a variety of diseases, and thus it is interesting to discover and optimize new iNOS inhibitors. In previous studies, a series of benzimidazole-quinolinone derivatives with high inhibitory activity against human iNOS were discovered. In this work, three-dimensional quantitative structure-activity relationships (3D-QSAR), molecular docki...

2016
Wiame Lakhlili Abdelaziz Yasri Azeddine Ibrahimi

The discovery of clinically relevant inhibitors of mammalian target of rapamycin (mTOR) for anticancer therapy has proved to be a challenging task. The quantitative structure-activity relationship (QSAR) approach is a very useful and widespread technique for ligand-based drug design, which can be used to identify novel and potent mTOR inhibitors. In this study, we performed two-dimensional QSAR...

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