A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement

2021 ◽  
Author(s):  
Ksenia V. Drozd ◽  
Alex N. Manin ◽  
Alexander P. Voronin ◽  
Denis Boycov ◽  
Churakov Andrei ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Theoretical Study ◽  
Molecular Crystals ◽  
Dicarboxylic Acids ◽  
Antifungal Drug ◽  
Crystal Forms ◽  
Dft Computations ◽  
Solubility Improvement ◽  
Aliphatic Dicarboxylic Acids ◽  
Formation Thermodynamics

Experimental and theoretical screening of multi-component crystal forms of miconazole (MCL), an antifungal drug, with ten aliphatic dicarboxylic acids was performed. Seven multi-component molecular crystals were isolated and identified by...

Diversity in Itraconazole Cocrystals with Aliphatic Dicarboxylic Acids of Varying Chain Length

2013 ◽  
Vol 13 (11) ◽  
pp. 4877-4884 ◽  
Author(s):  
Anna Shevchenko ◽  
Inna Miroshnyk ◽  
Lars-Olof Pietilä ◽  
Jorma Haarala ◽  
Jukka Salmia ◽  
...  
Keyword(s):  
Chain Length ◽  
Dicarboxylic Acids ◽  
Aliphatic Dicarboxylic Acids

The Effects of Interactions of Dicarboxylic Acids on the Stability of the Caffeine Molecule: A Theoretical Study

2014 ◽  
Vol 87 (10) ◽  
pp. 1116-1123 ◽  
Author(s):  
Abolfazl Azizi ◽  
Ali Ebrahimi ◽  
Mostafa Habibi-Khorassani ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Theoretical Study ◽  
Dicarboxylic Acids ◽  
The Stability

scholarly journals High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form

2018 ◽  
Vol 74 (11) ◽  
pp. 717-724 ◽  
Author(s):  
Shukun Luo ◽  
Ke Xu ◽  
Shaoyun Xiang ◽  
Jie Chen ◽  
Chunyun Chen ◽  
...  
Keyword(s):  
Drug Discovery ◽  
High Resolution ◽  
Crystal Structures ◽  
Active Site ◽  
Crystal Form ◽  
Crystal Forms ◽  
Cellular Processes ◽  
Potential Target ◽  
Indoleamine 2,3 Dioxygenase

Human indoleamine 2,3-dioxygenase 1 (IDO1) is a heme-dependent enzyme with important roles in many cellular processes and is a potential target for drug discovery against cancer and other diseases. Crystal structures of IDO1 in complex with various inhibitors have been reported. Many of these crystals belong to the same crystal form and most of the reported structures have resolutions in the range 3.2–2.3 Å. Here, three new crystal forms of human IDO1 obtained by introducing a surface mutation, K116A/K117A, distant from the active site are reported. One of these crystal forms diffracted to 1.5 Å resolution and can be readily used for soaking experiments to determine high-resolution structures of IDO1 in complex with the substrate tryptophan or inhibitors that coordinate the heme. In addition, this mutant was used to produce crystals of a complex with an inhibitor that targets the apo form of the enzyme under the same conditions; the structure of this complex was determined at 1.7 Å resolution. Overall, this mutant represents a robust platform for determining the structures of inhibitor and substrate complexes of IDO1 at high resolution.

Thermal stability and structural anisotropy of semiaromatic poly(ester amides) from aromatic bis(2-oxazolines) and aliphatic dicarboxylic acids

2018 ◽  
Vol 68 ◽  
pp. 1-7 ◽  
Author(s):  
Juraj Kronek ◽  
Jan Nedbal ◽  
Helena Valentová ◽  
Milan Neubert ◽  
Ivica Janigová ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Dicarboxylic Acids ◽  
Structural Anisotropy ◽  
Aliphatic Dicarboxylic Acids

An experimental charge density study of aliphatic dicarboxylic acids

2000 ◽  
Vol 521 (1-3) ◽  
pp. 97-106 ◽  
Author(s):  
R. Srinivasa Gopalan ◽  
P. Kumaradhas ◽  
G.U. Kulkarni ◽  
C.N.R. Rao
Keyword(s):  
Charge Density ◽  
Dicarboxylic Acids ◽  
Aliphatic Dicarboxylic Acids ◽  
Density Study ◽  
Experimental Charge Density
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