Molecular modeling study for the design of novel acetyl-CoA carboxylase inhibitors using 3D QSAR, molecular docking and dynamic simulations

Molecular modeling study of CP-690550 derivatives as JAK3 kinase inhibitors through combined 3D-QSAR, molecular docking, and dynamics simulation techniques

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2016.12.020 ◽

2017 ◽

Vol 72 ◽

pp. 178-186 ◽

Cited By ~ 16

Author(s):

Jing Li Wang ◽

Li Ping Cheng ◽

Tian Chi Wang ◽

Wei Deng ◽

Fan Hong Wu

Keyword(s):

Molecular Docking ◽

Molecular Modeling ◽

Kinase Inhibitors ◽

3D Qsar ◽

Dynamics Simulation ◽

Simulation Techniques ◽

Molecular Docking And Dynamics ◽

Molecular Modeling Study for the Design of Novel Peroxisome Proliferator-Activated Receptor Gamma Agonists Using 3D-QSAR and Molecular Docking

International Journal of Molecular Sciences ◽

10.3390/ijms19020630 ◽

2018 ◽

Vol 19 (2) ◽

pp. 630 ◽

Cited By ~ 7

Author(s):

Yaning Jian ◽

Yuyu He ◽

Jingjing Yang ◽

Wei Han ◽

Xifeng Zhai ◽

...

Keyword(s):

Molecular Docking ◽

Molecular Modeling ◽

3D Qsar ◽

Peroxisome Proliferator ◽

Peroxisome Proliferator Activated Receptor ◽

A Ligand-Based Molecular Modeling Study on Some Matrix Metalloproteinase-1 Inhibitors Using Several 3D QSAR Techniques

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci049824g ◽

2004 ◽

Vol 44 (5) ◽

pp. 1857-1871 ◽

Cited By ~ 10

Author(s):

Keng-Chang Tsai ◽

Thy-Hou Lin

Keyword(s):

Molecular Modeling ◽

Matrix Metalloproteinase ◽

3D Qsar ◽

Matrix Metalloproteinase 1 ◽

A Ligand-Based Molecular Modeling Study on Some Matrix Metalloproteinase-1 Inhibitors Using Several 3D QSAR Techniques.

ChemInform ◽

10.1002/chin.200451192 ◽

2004 ◽

Vol 35 (51) ◽

Author(s):

Keng-Chang Tsai ◽

Thy-Hou Lin

Keyword(s):

Molecular Modeling ◽

Matrix Metalloproteinase ◽

3D Qsar ◽

Matrix Metalloproteinase 1 ◽

Molecular Modeling Study of the PtCl 2 Complexes of Unsaturated S 2 O n+1 -Coronands: Dynamic Simulations and Investigation of the Ring Interconversion

Journal of Molecular Modeling ◽

10.1007/s008940050106 ◽

1999 ◽

Vol 5 (3) ◽

pp. 72-77

Author(s):

Hans-Joachim Drexler ◽

Hans-J�rgen Holdt ◽

Erich Kleinpeter ◽

Manuela Grotjahn ◽

Norbert J�ger

Keyword(s):

Molecular Modeling ◽

Dynamic Simulations ◽

Combined 3D-QSAR modeling and molecular docking study on spiro-derivatives as inhibitors of acetyl-CoA carboxylase

Medicinal Chemistry Research ◽

10.1007/s00044-016-1743-3 ◽

2016 ◽

Vol 26 (2) ◽

pp. 361-371 ◽

Cited By ~ 3

Author(s):

Jian Gao ◽

Jie Sun ◽

Tao Wang ◽

Shen Sheng ◽

Tonghui Huang

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Docking Study ◽

Acetyl Coa Carboxylase ◽

Molecular Docking Study ◽

Qsar Modeling ◽

Acetyl Coa ◽

Spiro Derivatives

Molecular modeling study on Mer kinase inhibitors using 3D-QSAR and docking approaches

Medicinal Chemistry Research ◽

10.1007/s00044-015-1416-7 ◽

2015 ◽

Vol 24 (10) ◽

pp. 3730-3742 ◽

Cited By ~ 3

Author(s):

Anand Balupuri ◽

Pavithra K. Balasubramanian ◽

Seung Joo Cho

Keyword(s):

Molecular Modeling ◽

Kinase Inhibitors ◽

3D Qsar ◽

Mer Kinase Inhibitors ◽

Application of Molecular Modeling Study in Discovery of Various Types of Novel Lead Compounds

SSRN Electronic Journal ◽

10.2139/ssrn.3576518 ◽

2020 ◽

Author(s):

Ankita Agarwal ◽

Rakesh Kumar

Keyword(s):

Molecular Modeling ◽

Lead Compounds ◽

Design of Some New Potent Beta-secretase Inhibitors Based on QSAR and Molecular Modeling Study on a Series of Hydroxyethylamine Derivatives

Letters in Drug Design & Discovery ◽

10.2174/1570180811310030009 ◽

2013 ◽

Vol 10 (3) ◽

pp. 253-265

Author(s):

YashShree Pandey ◽

Satya Prakash Gupta

Keyword(s):

Molecular Modeling ◽

Beta Secretase ◽

Molecular modeling study, synthesis and biological evaluation of combretastatin A-4 analogues as anticancer agents and tubulin inhibitors

MedChemComm ◽

10.1039/c7md00416h ◽

2018 ◽

Vol 9 (2) ◽

pp. 316-327 ◽

Cited By ~ 2

Author(s):

Yang Ping Quan ◽

Li Ping Cheng ◽

Tian Chi Wang ◽

Wan Pang ◽

Fan Hong Wu ◽

...

Keyword(s):

Molecular Modeling ◽

Anticancer Agents ◽

Hepg2 Cells ◽

Binding Mode ◽

Biological Evaluation ◽

Tubulin Inhibitors ◽

Synthesis And Biological Evaluation ◽

Compound 13a, more effective than CA-4 against HepG2 cells and tubulin, and the proposed binding mode for 13a.