Tao Lu

China Pharmaceutical University

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i-10 index

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Yadong Chen

China Pharmaceutical University

Weifang Tang

China Pharmaceutical University

Ding Du

China Pharmaceutical University

Yanmin Zhang

Inner Mongolia Agricultural University

Shuai Lü

Nanjing Medical University

Qingfa Zhou

China Pharmaceutical University

Haichun Liu

China Power Engineering Consulting Group (China)

Yue Wang

Capital Medical University

Ting Ran

Guiyang Medical University

Yong Zhu

China Pharmaceutical University

Cooperative Institutions

China Pharmaceutical University

254

Chinese Academy of Sciences

University of Chinese Academy of Sciences

Shanghai Jiao Tong University

Sun Yat-sen University

Sichuan University

Peking University

Chinese Academy of Medical Sciences & Peking Union Medical College

Zhejiang University

Wenzhou Medical University

Author Statistics

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Citation

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Targeting epigenetic reader and eraser: Rational design, synthesis and in vitro evaluation of dimethylisoxazoles derivatives as BRD4/HDAC dual inhibitors

Bioorganic & Medicinal Chemistry Letters (2016)

Zhimin Zhang Shaohua Hou Hongli Chen Ting Ran Fei Jiang

HDAC1

BRD4

K562 cells

10.1016/j.bmcl.2016.04.034

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Citations (57)

catena-Poly[[[aqua(di-2-pyridylamine-κ²N,N′)nickel(II)]-μ-4-aminobenzoato-κ³O,O′:N] chloride trihydrate]

Acta Crystallographica Section E Structure Reports Online (2006)

Li Li Yue Wang Nobuo Okabe M. Odoko Tao Lu

The title complex, [Ni(C7H6NO2)(C10H9N3)(H2O)]Cl·3H2O, has a zigzag polymeric structure. Each Ni ion is bonded to two N atoms from a di-2-pyridylamine (BPA) ligand, two O atoms from a 4-aminobenzoic acid (p-AB) ligand, one water O atom and one amino N atom from another p-AB ligand. This is the first example of an aromatic amino N acting in a bridging role linking adjacent molecules to form a chain structure. Three water molecules and one chloride ion are also in the asymmetric unit. There are several hydrogen bonds stabilizing the crystal structure.

Benzoic acid

10.1107/s1600536806018587

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Citations (1)

Stereoselective syntheses of functionalized spirocyclopenteneoxindoles via triphenylphosphine-catalyzed [3+2] cycloaddition reactions

Molecular Diversity (2013)

Qingfa Zhou Xue‐Ping Chu Fei‐Fei Ge Cheng Li Tao Lu

Oxindole

10.1007/s11030-013-9456-8

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Citations (14)

Design, synthesis and biological evaluation of β-carboline derivatives as novel inhibitors targeting B-Raf kinase

Bioorganic & Medicinal Chemistry Letters (2012)

Bo‐Tao Xin Weifang Tang Yue Wang Guowu Lin Haichun Liu

Carboxamide

Sulfonamide

Lead compound

Structure–activity relationship

IC50

10.1016/j.bmcl.2012.05.053

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Citations (30)

Phosphine-mediated domino reactions of phthalimidomalonates with allenoates or but-2-ynoate: facile entry into highly functionalized pyrroloisoindolinone derivatives

Organic Chemistry Frontiers (2017)

Zhusheng Huang Qingqing Chen Xiuqin Yang Yang Liu Li Zhang

A phosphine-mediated γ-umpolung/Wittig/γ-umpolung reaction between phthalimidomalonates and allenoates/but-2-ynoate furnishes highly functionalized pyrroloisoindolinone derivatives in synthetically useful yields.

Domino

Domino Effect

10.1039/c6qo00775a

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Citations (15)

Combined Pharmacophore Modeling, Docking, and 3D-QSAR Studies of PLK1 Inhibitors

International Journal of Molecular Sciences (2011)

Shuai Lü Haichun Liu Yadong Chen Haoliang Yuan Shan‐Liang Sun

Polo-like kinase 1, an important enzyme with diverse biological actions in cell mitosis, is a promising target for developing novel anticancer drugs. A combined molecular docking, structure-based pharmacophore modeling and three-dimensional quantitative structure-activity relationship (3D-QSAR) study was performed on a set of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as PLK1 inhibitors. The common substructure, molecular docking and pharmacophore-based alignment were used to develop different 3D-QSAR models. The comparative molecular field analysis (CoMFA) and comparative molecule similarity indices analysis (CoMSIA) models gave statistically significant results. These models showed good q(2) and r(2) (pred) values and revealed a good response to test set validation. All of the structural insights obtained from the 3D-QSAR contour maps are consistent with the available crystal structure of PLK1. The contour maps obtained from the 3D-QSAR models in combination with the structure based pharmacophore model help to better interpret the structure-activity relationship. These satisfactory results may aid the design of novel PLK1 inhibitors. This is the first report on 3D-QSAR study of PLK1 inhibitors.

Docking (animal)

PLK1

10.3390/ijms12128713

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Citations (20)

Access to Chiral HWE Reagents by Rhodium-Catalyzed Asymmetric Arylation of γ,δ-Unsaturated β-Ketophosphonates

The Journal of Organic Chemistry (2018)

Long Yin Dewei Zhang Junhao Xing Yuhan Wang Changhui Wu

Asymmetric arylation of γ,δ-unsaturated β-ketophosphonates with arylboronic acids is reported. By using the (R)-diene* ligated rhodium(I) chloride complex as a catalyst under none basic conditions, the corresponding β-ketophosphonates bearing a δ-chiral center were obtained in high yields (up to 99%) with good to excellent enantioselectivities (up to >99% ee). The enantioenriched products can be readily converted to diverse chiral β′-aryl enones by the Horner–Wadsworth–Emmons reaction.

Asymmetric induction

10.1021/acs.joc.8b00952

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Citations (8)

Identifying Novel Selective Non-Nucleoside DNA Methyltransferase 1 Inhibitors through Docking-Based Virtual Screening

Journal of Medicinal Chemistry (2014)

Shijie Chen Yulan Wang Wen Zhou Shanshan Li Jianlong Peng

The DNA methyltransferases (DNMTs) found in mammals include DNMT1, DNMT3A, and DNMT3B and are attractive targets in cancer chemotherapy. DNMT1 was the first among the DNMTs to be characterized, and it is responsible for maintaining DNA methylation patterns. A number of DNMT inhibitors have been reported, but most of them are nucleoside analogs that can lead to toxic side effects and lack specificity. By combining docking-based virtual screening with biochemical analyses, we identified a novel compound, DC_05. DC_05 is a non-nucleoside DNMT1 inhibitor with low micromolar IC50 values and significant selectivity toward other AdoMet-dependent protein methyltransferases. Through a process of similarity-based analog searching, compounds DC_501 and DC_517 were found to be more potent than DC_05. These three potent compounds significantly inhibited cancer cell proliferation. The structure-activity relationship (SAR) and binding modes of these inhibitors were also analyzed to assist in the future development of more potent and more specific DNMT1 inhibitors.

DNMT1

DNA methyltransferase

Docking (animal)

10.1021/jm501134e

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Citations (98)

Design, synthesis and biological evaluation of indole derivatives as novel inhibitors targeting B-Raf kinase

Chinese Chemical Letters (2013)

Zeng Wu Ming Yan Shihe Hu Zhi‐Cheng Yu Yong Zhu

Lead compound

10.1016/j.cclet.2013.11.006

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Citations (7)

Identification of Novel Polo‐like Kinase 1 Inhibitors by a Hybrid Virtual Screening

Chemical Biology & Drug Design (2012)

Shuai Lü Shan‐Liang Sun Haichun Liu Ya‐Dong Chen Haoliang Yuan

Polo-like kinase 1 is an important and attractive oncological target that plays a key role in mitosis and cytokinesis. A combined pharmacophore- and docking-based virtual screening was performed to identify novel polo-like kinase 1 inhibitors. A total of 34 hit compounds were selected and tested in vitro, and some compounds showed inhibition of polo-like kinase 1 and human tumor cell growth. The most potent compound (66) inhibited polo-like kinase 1 with an IC(50) value of 6.99 μm. The docked binding models of two hit compounds were discussed in detail. These compounds contained novel chemical scaffolds and may be used as foundations for the development of novel classes of polo-like kinase 1 inhibitors.

Polo-like kinase

Aurora kinase

Docking (animal)

PLK1

10.1111/j.1747-0285.2012.01412.x

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Citations (0)