Prediction of the Coordination Scheme of Lanthanide N-Tetrasubstituted Tetraazamacrocycles:  An X-ray Crystallography and Molecular Modeling Study

1997 ◽  
Vol 36 (18) ◽  
pp. 3827-3838 ◽  
Author(s):  
Claude Lecomte ◽  
Valérie Dahaoui-Gindrey ◽  
Hervé Chollet ◽  
Claude Gros ◽  
Anil K. Mishra ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
X Ray ◽  
X Ray Crystallography ◽  
Coordination Scheme ◽  
Molecular Modeling Study ◽  
Modeling Study

Confirmation by an X-ray crystallography study of a molecular modeling prediction about the coordination scheme of a new (1,4,8,11-(tetra-2-carboxyethyl)-1,4,8,11-tetraazacyclotetradecane)cerium(III) complex

2000 ◽  
Vol 215 (5) ◽  
Author(s):  
Claude Lecomte ◽  
V. Dahaoui-Gindrey ◽  
F. Barbette ◽  
P. Pullumbi ◽  
C.P. Gros ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Synthesis And Characterization ◽  
X Ray ◽  
X Ray Crystallography ◽  
Coordination Scheme ◽  
Modeling Prediction

The synthesis and characterization of a new cerium(III) complex with the ligand 1,4,8,11-(tetra-2-carboxyethyl)-1,4,8,11-tetraazacyclotetradecane (TETP), Ce(C

Carbonic Anhydrase Inhibitors:  X-ray and Molecular Modeling Study for the Interaction of a Fluorescent Antitumor Sulfonamide with Isozyme II and IX

2006 ◽  
Vol 128 (25) ◽  
pp. 8329-8335 ◽  
Author(s):  
Vincenzo Alterio ◽  
Rosa Maria Vitale ◽  
Simona Maria Monti ◽  
Carlo Pedone ◽  
Andrea Scozzafava ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Carbonic Anhydrase ◽  
Carbonic Anhydrase Inhibitors ◽  
X Ray ◽  
Molecular Modeling Study ◽  
Modeling Study

X-ray Crystal Structure, Partitioning Behavior, and Molecular Modeling Study of Piracetam-Type Nootropics: Insights into the Pharmacophore

1995 ◽  
Vol 38 (1) ◽  
pp. 170-179 ◽  
Author(s):  
Cosimo Altomare ◽  
Saverio Cellamare ◽  
Angelo Carotti ◽  
Giovanni Casini ◽  
Marcello Ferappi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Modeling ◽  
X Ray ◽  
Molecular Modeling Study ◽  
Partitioning Behavior ◽  
Modeling Study

Modulation of Toll-Like Receptor 4. Insights from X-Ray Crystallography and Molecular Modeling

2015 ◽  
Vol 14 (23) ◽  
pp. 2672-2683 ◽  
Author(s):  
Javier Klett ◽  
Jake Reeves ◽  
Nils Oberhauser ◽  
Lucia Perez-Regidor ◽  
Sonsoles Martin-Santamaria
Keyword(s):  
Molecular Modeling ◽  
Toll Like Receptor ◽  
Toll Like Receptor 4 ◽  
X Ray ◽  
X Ray Crystallography

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

MedChemComm ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 316-327 ◽  
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 ◽  
Molecular Modeling Study ◽  
Synthesis And Biological Evaluation ◽  
Modeling Study

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

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