Structural studies on bio-active compounds. 20. Molecular modeling and crystallographic studies on methylbenzoprim, a potent inhibitor of dihydrofolate reductase

1992 ◽  
Vol 35 (12) ◽  
pp. 2315-2320 ◽  
Author(s):  
Brian J. Denny ◽  
Neil S. Ringan ◽  
Carl H. Schwalbe ◽  
Peter A. Lambert ◽  
Michelle A. Meek ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Dihydrofolate Reductase ◽  
Potent Inhibitor ◽  
Structural Studies ◽  
Active Compounds

scholarly journals Development of Kinase Inhibitors via Metal-Catalyzed C–H Arylation of 8-Alkyl-thiazolo[5,4-f]-quinazolin-9-ones Designed by Fragment-Growing Studies

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2181 ◽  
Author(s):  
Florence Couly ◽  
Marine Harari ◽  
Carole Dubouilh-Benard ◽  
Laetitia Bailly ◽  
Emilie Petit ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Kinase Inhibitors ◽  
Kinase Inhibitor ◽  
Active Compounds ◽  
Sar Studies ◽  
Ic50 Values ◽  
Last Stage ◽  
Metal Catalyzed

Efficient metal catalyzed C–H arylation of 8-alkyl-thiazolo[5,4-f]-quinazolin-9-ones was explored for SAR studies. Application of this powerful chemical tool at the last stage of the synthesis of kinase inhibitors allowed the synthesis of arrays of molecules inspired by fragment-growing studies generated by molecular modeling calculations. Among the potentially active compounds designed through this strategy, FC162 (4c) exhibits nanomolar IC50 values against some kinases, and is the best candidate for the development as a DYRK kinase inhibitor.

scholarly journals Structural studies of coenzyme Q10 inclusion complex with g-cyclodextrin using chemical analyses and molecular modeling

2009 ◽  
Vol 9 ◽  
pp. 1-11 ◽  
Author(s):  
Shuichi Miyamoto ◽  
Akito Kawai ◽  
Shigesada Higuchi ◽  
Yuki Nishi ◽  
Toshiko Tanimoto ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inclusion Complex ◽  
Coenzyme Q10 ◽  
Structural Studies ◽  
Chemical Analyses

scholarly journals High-Pressure Structural Studies of Dihydrofolate Reductase in Solution

2019 ◽  
Vol 116 (3) ◽  
pp. 336a
Author(s):  
Susana C.M. Teixeira ◽  
Ryan Penhallurick ◽  
James T. Hoopes ◽  
Russell J. Hemley ◽  
Toshiko Ichiye
Keyword(s):  
High Pressure ◽  
Dihydrofolate Reductase ◽  
Structural Studies

Nuclear Magnetic Resonance Structural Studies and Molecular Modeling of Duplex DNA Containing Normal and 4‘-Oxidized Abasic Sites†,‡

Biochemistry ◽  
2007 ◽  
Vol 46 (11) ◽  
pp. 3096-3107 ◽  
Author(s):  
Jingyang Chen ◽  
François-Yves Dupradeau ◽  
David A. Case ◽  
Christopher J. Turner ◽  
JoAnne Stubbe
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Molecular Modeling ◽  
Magnetic Resonance ◽  
Duplex Dna ◽  
Structural Studies ◽  
Abasic Sites ◽  
Nuclear Magnetic

Dihydrofolate reductase (DHFR) inhibition and molecular modeling study of some 6-bromo- or 6,8-dibromo-quinazolin-4(3H)-ones

2018 ◽  
Vol 7 (2) ◽  
pp. 1
Author(s):  
Abdelfattah Abdelkhalek ◽  
Heba Ewida ◽  
Shahenda ElMessery ◽  
Hossam Mahmoud ◽  
Ashraf Wasfy ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Dihydrofolate Reductase ◽  
Molecular Modeling Study ◽  
Modeling Study
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