Partial Solvation Parameters and Mixture Thermodynamics

2012 ◽  
Vol 116 (24) ◽  
pp. 7302-7321 ◽  
Author(s):  
Costas Panayiotou
Keyword(s):  
Solvation Parameters ◽  
Mixture Thermodynamics

Solubility prediction of lamotrigine in cosolvency systems using Abraham and Hansen solvation parameters

2019 ◽  
Vol 276 ◽  
pp. 675-679 ◽  
Author(s):  
Esmail Mohammadian ◽  
Mohammad Barzegar-Jalali ◽  
Elaheh Rahimpour
Keyword(s):  
Solubility Prediction ◽  
Solvation Parameters

scholarly journals Structural analysis of point mutations at theVaccinia virusA20/D4 interface

2016 ◽  
Vol 72 (9) ◽  
pp. 687-691 ◽  
Author(s):  
Céline Contesto-Richefeu ◽  
Nicolas Tarbouriech ◽  
Xavier Brazzolotto ◽  
Wim P. Burmeister ◽  
Christophe N. Peyrefitte ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Amino Acids ◽  
Structural Analysis ◽  
Complex Formation ◽  
Dna Polymerase ◽  
Point Mutations ◽  
Conformational Space ◽  
Uracil Dna Glycosylase ◽  
Dimerization Interface ◽  
Solvation Parameters

TheVaccinia viruspolymerase holoenzyme is composed of three subunits: E9, the catalytic DNA polymerase subunit; D4, a uracil-DNA glycosylase; and A20, a protein with no known enzymatic activity. The D4/A20 heterodimer is the DNA polymerase cofactor, the function of which is essential for processive DNA synthesis. The recent crystal structure of D4 bound to the first 50 amino acids of A20 (D4/A201–50) revealed the importance of three residues, forming a cation–π interaction at the dimerization interface, for complex formation. These are Arg167 and Pro173 of D4 and Trp43 of A20. Here, the crystal structures of the three mutants D4-R167A/A201–50, D4-P173G/A201–50and D4/A201–50-W43A are presented. The D4/A20 interface of the three structures has been analysed for atomic solvation parameters and cation–π interactions. This study confirms previous biochemical data and also points out the importance for stability of the restrained conformational space of Pro173. Moreover, these new structures will be useful for the design and rational improvement of known molecules targeting the D4/A20 interface.

scholarly journals Back Cover: Kamlet-Taft Solvation Parameters of Solvate Ionic Liquids (ChemPhysChem 19/2016)

ChemPhysChem ◽  
2016 ◽  
Vol 17 (19) ◽  
pp. 3147-3147
Author(s):  
Dr Andrew Dolan ◽  
Dylan A. Sherman ◽  
Rob Atkin ◽  
Gregory G. Warr
Keyword(s):  
Ionic Liquids ◽  
Back Cover ◽  
Solvation Parameters

scholarly journals Prediction of Biopharmaceutical Drug Disposition Classification System (BDDCS) by Structural Parameters

2019 ◽  
Vol 22 ◽  
pp. 247-269 ◽  
Author(s):  
Yeganeh Golfar ◽  
Ali Shayanfar
Keyword(s):  
Classification System ◽  
Drug Disposition ◽  
Structural Parameters ◽  
Log P ◽  
Metabolizing Enzymes ◽  
Acceptable Accuracy ◽  
Water Partition Coefficient ◽  
Pharmacokinetic Properties ◽  
Solvation Parameters ◽  
External Test

Modeling of physicochemical and pharmacokinetic properties is important for the prediction and mechanism characterization in drug discovery and development. Biopharmaceutics Drug Disposition Classification System (BDDCS) is a four-class system based on solubility and metabolism. This system is employed to delineate the role of transporters in pharmacokinetics and their interaction with metabolizing enzymes. It further anticipates drug disposition and potential drug-drug interactions in the liver and intestine. According to BDDCS, drugs are classified into four groups in terms of the extent of metabolism and solubility (high and low). In this study, structural parameters of drugs were used to develop classification-based models for the prediction of BDDCS class. Reported BDDCS data of drugs were collected from the literature, and structural descriptors (Abraham solvation parameters and octanol–water partition coefficient (log P)) were calculated by ACD/Labs software. Data were divided into training and test sets. Classification-based models were then used to predict the class of each drug in BDDCS system using structural parameters and the validity of the established models was evaluated by an external test set. The results of this study showed that log P and Abraham solvation parameters are able to predict the class of solubility and metabolism in BDDCS system with good accuracy. Based on the developed methods for prediction solubility and metabolism class, BDDCS could be predicted in the correct with an acceptable accuracy. Structural properties of drugs, i.e. logP and Abraham solvation parameters (polarizability, hydrogen bonding acidity and basicity), are capable of estimating the class of solubility and metabolism with an acceptable accuracy.

Reactivity of base catalysed hydrolysis of 2-pyridinylmethylene-8-quinolinyl-Schiff base iron(II) iodide complexes: solvent effects

2013 ◽  
Vol 67 (4) ◽  
Author(s):  
Ahmad Mohamad ◽  
Mohamed Adam
Keyword(s):  
Aqueous Solution ◽  
Schiff Base ◽  
Solvent Effects ◽  
Base Hydrolysis ◽  
Iodide Ions ◽  
Ligand Structure ◽  
Solvation Parameters ◽  
Kinetics Of ◽  
Hydrolysis Of ◽  
Direct Condensation

AbstractThree ligands of 2-pyridinylmethylene-8-quinolinyl (L1), methyl-2-pyridinylmethylene-8-quinolinyl (L2), and phenyl-2-pyridinylmethylene-8-quinolinyl (L3), Schiff bases were synthesised by direct condensation of 8-aminoquinoline with 2-pyridinecarboxaldehyde, 2-acetylpyridine, or 2-benzoylpyridine. They coordinated to Fe(II) ion in a 1: 2 mole ratio followed by treatment with iodide ions affording complexes with a general formula [Fe(L)2]I2·2H2O, (L = L1, L2, or L3). Spectrophotometric evaluation of the kinetics of base catalysed hydrolysis of these complex cations was carried out with an aqueous solution of NaOH in different ratios of water/methanol binary mixtures. Kinetics of the hydrolysis followed the rate law (k 2[OH−] + k 3[OH−]2)[complex]. Reactivity trends and their rate constants were compared and discussed in terms of ligand structure and solvation parameters. The methanol ratio affects the hydrolysis as a co-solvent which was analysed into initial and transition state components. The increase in the rate constant of the base hydrolysis of Fe(II) complexes, as the ratio of methanol increases, is predominantly caused by the strong effect of the organic co-solvent on the transition states.

Solvation parameters

2005 ◽  
Vol 1100 (1) ◽  
pp. 90-107 ◽  
Author(s):  
Paul Laffort ◽  
Françoise Chauvin ◽  
Andras Dallos ◽  
Pascal Callegari ◽  
Dominique Valentin
Keyword(s):  
Solvation Parameters

The effect of electron-pair donor solvents on methylene reactivity

1987 ◽  
Vol 65 (12) ◽  
pp. 2774-2778 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch ◽  
Antonio Oliva ◽  
Juan Bertrán
Keyword(s):  
Water Molecule ◽  
Charge Density ◽  
Electron Pair ◽  
Reaction Coordinate ◽  
Basis Set ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Donor Solvent ◽  
Solvation Parameters ◽  
Split Valence

The effect of electron pair donor solvents on methylene reactivity has been theoretically studied by means of abinitio methods, using the split valence 3-21G basis set. The calculations have been done on the well-known methylene addition to ethylene, taking one water molecule in order to represent the donor solvent. We have shown that the process takes place via the formation of a reversible complex between water and methylene, the formation of this complex permitting to explain the experimentally observed decrease of methylene's electrophilicity. The analysis of the variation of the electronic charge density and of the solvation parameters along the reaction coordinate have also allowed to interpret the reaction in terms of the transfer of an electrophile (methylene) from a nucleophile (water) to another nucleophile (ethylene).

Sign in / Sign up

Export Citation Format

Share Document