Interaction Energy Analysis for Drug-Cyclodextrin Inclusion Complexes in Aqueous Solutions

Fujisawa,

doi:10.6000/1929-5030.2012.01.02.9

Cited by 3 publications

(3 citation statements)

References 19 publications

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“…Then the solute vapor is introduced in the solvent mass, inducing a reorganization of the solvent around the solute, as described by Fuch [34]; this involves the salvation energy E solv . The final step is designed according to [35][36][37][38][39][40] involving the cavity-forming energy E cav in the solvent or the solvent perturbation energy E pert1 in the presence of the solute in the solvent and different interaction energies between the solvent and the solute. In the other way, we directly mix the liquid solute in the liquid solvent.…”

Section: Derivation Of Equationsmentioning

confidence: 99%

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New General Models for Evaluating Interactions in Non-Regular Solutions and Adsorption Energies Based on Both Hansen’s and Drago’s Parameters

Bonnamour¹,

Buchmann²,

Ho³

et al. 2016

J. Appl. Sol. Chem. Model.

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This study aims at providing a model for the internal mixing energy of two liquids. The concerned variables are the solute molar volume V (cm 3 /mol.), the cohesion parameters and the Drago's parameters. The model is based on the following fundamental novelties: The fragmentation of molar cohesive energy Ecoh (kJ/mol) into two distinct categories. Indeed, the dispersive and polar cohesion energies are magnetic and electrical in nature, and the cohesive energy of the chemical bonds (Hydrogen Bond) is due to charge transfer and orbital overlap. The origins of these two categories of energy are different, requiring two different treatments in use. For the first time, a relationship has been established between the cohesive energy from chemical bonds Eh (kJ/mol) and Drago's parameters Ea, Eb, Ca, and Cb (KJ 1/ 2 mol-1/2). A simple equation has been proposed for the salvation energy of a gaseous solute in a liquid solvent. This equation contains a term for the perturbation energy of the solvent in the presence of the solute, namely the cavity formation energy, and different types of interaction energies between the solvent and the solute at infinite dilution. Based on calorimetric data published, the proposed model is compared with the classic model in terms of the mixing energy. The result shows a clear advantage of the new model over the old or conventional one. Clearly, this new model should provide a new method to determine the interaction parameters or interaction capacities of complex pharmaceutical molecules using a series of simple and well-chosen solvents.

show abstract

Section: Derivation Of Equationsmentioning

confidence: 99%

“…The concept of solvent perturbation or the creation of a cavity [36][37][38][39] and of the interactions [40] has been introduced.…”

Section: Derivation Of Equationsmentioning

confidence: 99%

New General Models for Evaluating Interactions in Non-Regular Solutions and Adsorption Energies Based on Both Hansen’s and Drago’s Parameters

Bonnamour¹,

Buchmann²,

Ho³

et al. 2016

J. Appl. Sol. Chem. Model.

View full text Add to dashboard Cite

show abstract

“…The concept of solvent perturbation or the creation of a cavity [36][37][38][39] and of the interactions [40] has been introduced. By using a different set of different Hansen's solubility parameters and Drago's parameters, we get the following:…”

Section: Derivation Of Equationsmentioning

confidence: 99%

New General Models for Evaluating Interactions in Non-Regular Solutions and Adsorption Energies Based on Both Hansen's and Drago's Parameters

Buchmann,

Ho,

Lamartine

et al. 2016

J. Appl. Sol. Chem. Model.

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This study aims at providing a model for the internal mixing energy of two liquids. The concerned variables are the solute molar volume V (cm3/mol.), the cohesion parameters and the Drago's parameters. The model is based on the following fundamental novelties: The fragmentation of molar cohesive energy ∆Ecoh (kJ/mol) into two distinct categories. Indeed, the dispersive and polar cohesion energies are magnetic and electrical in nature, and the cohesive energy of the chemical bonds (Hydrogen Bond) is due to charge transfer and orbital overlap. The origins of these two categories of energy are different, requiring two different treatments in use. For the first time, a relationship has been established between the cohesive energy from chemical bonds ∆Eh (kJ/mol) and Drago's parameters Ea, Eb, Ca, and Cb (KJ1/ 2mol-1/2). A simple equation has been proposed for the salvation energy of a gaseous solute in a liquid solvent. This equation contains a term for the perturbation energy of the solvent in the presence of the solute, namely the cavity formation energy, and different types of interaction energies between the solvent and the solute at infinite dilution. Based on calorimetric data published, the proposed model is compared with the classic model in terms of the mixing energy. The result shows a clear advantage of the new model over the old or conventional one. Clearly, this new model should provide a new method to determine the interaction parameters or interaction capacities of complex pharmaceutical molecules using a series of simple and well-chosen solvents.

show abstract

Rapid analysis of drug binding to β-cyclodextrin: part II substituents effect on physicochemical and co-conformational stability of drug/cyclodextrin complex

Dahab

2014

RSC Adv.

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Interaction Energy Analysis for Drug-Cyclodextrin Inclusion Complexes in Aqueous Solutions

Cited by 3 publications

References 19 publications

New General Models for Evaluating Interactions in Non-Regular Solutions and Adsorption Energies Based on Both Hansen’s and Drago’s Parameters

New General Models for Evaluating Interactions in Non-Regular Solutions and Adsorption Energies Based on Both Hansen’s and Drago’s Parameters

New General Models for Evaluating Interactions in Non-Regular Solutions and Adsorption Energies Based on Both Hansen's and Drago's Parameters

Rapid analysis of drug binding to β-cyclodextrin: part II substituents effect on physicochemical and co-conformational stability of drug/cyclodextrin complex

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