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Featured researches published by Jianyou Shi.


Bioorganic & Medicinal Chemistry Letters | 2010

Design and synthesis of 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles and pyrazolo[3,4-b]pyridines for Aurora-A kinase inhibitors

Jianyou Shi; Guobin Xu; Wei Zhu; Haoyu Ye; Sheng-Yong Yang; Youfu Luo; Jing Han; Jincheng Yang; Rui Li; Yuquan Wei; Lijuan Chen

Two series of 3-aminopyrazole compounds including 24 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles and 16 pyrazolo[3,4-b]pyridines were synthesized and evaluated against HCT116, A549, and A2780 tumor cell lines. Among them, three compounds were found to have the ideal anti-proliferative activities in vitro. Docking experiments showed that the novel pyrazolo[3,4-b]pyridines share the similar interaction mode with Aurora-A kinase as PHA739358.


International Journal of Nanomedicine | 2013

Improving aqueous solubility and antitumor effects by nanosized gambogic acid-mPEG2000 micelles

Lulu Cai; Neng Qiu; Mingli Xiang; Rongsheng Tong; Junfeng Yan; Lin He; Jianyou Shi; Tao Chen; Jiaolin Wen; Wenwen Wang; Lijuan Chen

The clinical application of gambogic acid, a natural component with promising antitumor activity, is limited due to its extremely poor aqueous solubility, short half-life in blood, and severe systemic toxicity. To solve these problems, an amphiphilic polymer-drug conjugate was prepared by attachment of low molecular weight (ie, 2 kDa) methoxy poly(ethylene glycol) methyl ether (mPEG) to gambogic acid (GA-mPEG2000) through an ester linkage and characterized by 1H nuclear magnetic resonance. The GA-mPEG2000 conjugates self-assembled to form nanosized micelles, with mean diameters of less than 50 nm, and a very narrow particle size distribution. The properties of the GA-mPEG2000 micelles, including morphology, stability, molecular modeling, and drug release profile, were evaluated. MTT (3-(4,5-dimethylthiazo l-2-yl)-2,5 diphenyl tetrazolium bromide) tests demonstrated that the GA-mPEG2000 micelle formulation had obvious cytotoxicity to tumor cells and human umbilical vein endothelial cells. Further, GA-mPEG2000 micelles were effective in inhibiting tumor growth and prolonged survival in subcutaneous B16-F10 and C26 tumor models. Our findings suggest that GA-mPEG2000 micelles may have promising applications in tumor therapy.


Molecular Simulation | 2011

Molecular docking-based 3D-QSAR studies of pyrrolo[3,4-c]pyrazole derivatives as Aurora-A inhibitors

Gu He; Ming-Hua Qiu; Rui Li; Xiangrong Song; X. Zheng; Jianyou Shi; Guobin Xu; Jing Han; L.T. Yu; Sheng-Yong Yang; Lijuan Chen; Yuquan Wei

In recent years, Aurora kinases have been highlighted as attractive targets for the development of novel anti-cancer agents. To find the correlation between Aurora-A and its inhibitors, structure-based 3D-quantitative structure–activity relationship (QSAR) models were performed on a series of pyrrolo[3,4-c]pyrazole derivatives with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. Based on the docking results, predictive 3D-QSAR models were established, with cross-validated coefficient values ( ) up to 0.667 for CoMFA and 0.664 for CoMSIA, respectively. Furthermore, the CoMFA and CoMSIA models were mapped back to the binding sites of Aurora-A, which could get a better understanding of vital interactions between the inhibitors and the kinase. Ligands binding in the ATP pocket and the hydrogen bonds with Ala213 and Glu211 were found to be crucial for the potent ligand binding and kinases selectivity. Therefore, these results demonstrated the power of combining the docking/QSAR approach to explore the probable binding conformations of compounds at the active sites of the protein, and further provided useful information for designing new compounds that showed very low binding free energy against the Aurora-A kinase, and which had been shifted for further experimental assay studies.


Acta Crystallographica Section E-structure Reports Online | 2010

4-[4-(Piperidin-1-yl)piperidin-1-yl]benzonitrile

Guobin Xu; Jianyou Shi; Lijuan Chen; Youfu Luo

In the title compound, C17H23N3, both piperidine rings adopt chair conformations. In the crystal packing, intermolecular C—H⋯N hydrogen bonds and C—H⋯π interactions are present.


Acta Crystallographica Section E-structure Reports Online | 2009

5-[(3,4-Dimethoxy­benzyl)­aminomethyl­ene]-2,2-dimethyl-1,3-dioxane-4,6-dione

Rui Li; Jianyou Shi; Zhenyu Ding; Yuquan Wei; Jian Ding

The title compound, C15H17NO6, is approximately planar, with dihedral angles of 3.11 (4) and 2.12 (4)° between the connecting aminomethylene unit and the planar part of the dioxane ring, and between the dimethoxybenzyl ring and the aminomethylene group, respectively. The dioxane ring exhibits a half-boat conformation, in which the C atom between the dioxane O atoms is 0.5471 (8) Å out of the plane. The molecule has an intramolecular N—H⋯O hydrogen bond which may stabilize the planar conformation. In the crystal, weak intermolecular C—H⋯O hydrogen-bonding contacts, result in the formation of sheets parallel to the ab plane.


Acta Crystallographica Section E-structure Reports Online | 2009

5-(4-Chloro­anilinomethyl­ene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Jincheng Yang; Jianyou Shi; Youfu Luo; Neng Qiu; Lijuan Chen

The title compound, C13H12ClNO4, is approximately planar, with a dihedral angle of 8.23 (4)° between the mean plane of the aminomethylene unit and the planar part of the dioxane ring. The dioxane ring has a half-boat conformation, in which the C atom between the dioxane O atoms is −0.464 (8) Å out of the plane of the other five atoms. In the molecule there is an intramolecular N—H⋯O hydrogen bond, involving the NH H atom and the adjacent dioxane carbonyl O atom. In the crystal, weak intermolecular C—H⋯O hydrogen-bonding contacts, result in the formation of sheets parallel to the ab plane.


Journal of Chromatography A | 2008

Preparative isolation and purification of three rotenoids and one isoflavone from the seeds of Millettia pachycarpa Benth by high-speed counter-current chromatography.

Haoyu Ye; Lijuan Chen; Yanfang Li; Aihua Peng; Afu Fu; Hang Song; Minghai Tang; Houding Luo; Youfu Luo; Yongbin Xu; Jianyou Shi; Yuquan Wei


Bioorganic & Medicinal Chemistry Letters | 2009

Semi-synthesis and anti-proliferative activity evaluation of novel analogues of Honokiol

Youfu Luo; Yongbin Xu; Lijuan Chen; Jia Hu; Cheng Peng; DaChun Xie; Jianyou Shi; Wencai Huang; Guobin Xu; Ming Peng; Jing Han; Rui Li; Sheng-Yong Yang; Yuquan Wei


Medicinal Chemistry Research | 2014

Molecular dynamics-based self-organizing molecular field analysis on 3-amino-6-arylpyrazines as the ataxia telangiectasia mutated and Rad3 related (ATR) protein kinase inhibitors

Hao Luo; Jianyou Shi; Lufei Lu; Feng Wu; Meng Zhou; Xueyan Hou; Wenjuan Zhang; Zhengyu Ding; Rui Li


International Journal of Mass Spectrometry | 2008

Analysis of triptophenolide and its related compounds from Tripterygium wilfordii Hook.f by electrospray ionization tandem mass spectrometry

Rui Li; Aihua Peng; Chunmei He; Xianhuo Wang; Jianyou Shi; Lijuan Chen; Yuquan Wei

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