Search results for: Piotr Cysewski

Items from 1 to 20 out of 67 results

article

Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin

Tomasz Jeliński, Maciej Przybyłek, Piotr Cysewski

Pharmaceutical Research > 2019 > 36 > 8 > 1-10

Purpose Study on curcumin dissolved in natural deep eutectic solvents (NADES) was aimed at exploiting their beneficial properties as drug carriers. Methods The concentration of dissolved curcumin in NADES was measured. Simulated gastrointestinal fluids were used to determine the concentration of curcumin and quantum chemistry computations were performed for clarifying the origin of curcumin solubility...

article

Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acid Cocrystal Using 1D and 2D Molecular Descriptors

Maciej Przybyłek, Tomasz Jeliński, Julia Słabuszewska, Dorota Ziółkowska, more

Crystal Growth & Design > 3876−3887

Dicarboxylic acids (DiAs) are probably one of the most popular cocrystals formers. Due to the high hydrophilicity and non-toxicity, they are promising solubilizes of active pharmaceutical ingredients (APIs). Although DiAs appear to be highly capable of forming multicomponent crystals with various compounds, some systems reported in the literature are physical mixtures the solid state without forming...

article

Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin

Tomasz Jeliński, Maciej Przybyłek, Piotr Cysewski

116

article

Experimental and theoretical solubility advantage screening of bi-component solid curcumin formulations

Maciej Przybyłek, Łukasz Recki, Karina Mroczyńska, Tomasz Jeliński, more

Journal of Drug Delivery Science and Technology > 125-135

A comprehensive experimental and theoretical screening was performed for identification of curcumin solubilizers. Experimental data led to formulation of a non-linear QSPR model correlating molecular descriptors with measured solubilities. The majority of synthesized binary systems exhibited a moderate enhancement of curcumin solubility, which was found to be the highest in the case of curcumin cocrystallized...

article

Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String

Maciej Przybyłek, Tomasz Jeliński, Piotr Cysewski

A new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained...

article

Solubility advantage of sulfanilamide and sulfacetamide in natural deep eutectic systems: experimental and theoretical investigations

Tomasz Jeliński, Maciej Przybyłek, Piotr Cysewski

1120–1129

Objective: The aim of this study was to explore the possibility of using natural deep eutectic solvents (NADES) as solvation media for enhancement of solubility of sulfonamides, as well as gaining some thermodynamic characteristics of the analyzed systems. Significance: Low solubility of many active pharmaceutical ingredients is a well-recognized difficulty in pharmaceutical industry, hence the need...

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Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String

Piotr Cysewski, Maciej Przybyłek

922

The quantitative structure–activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta–cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach...

article

The influence of donor substituents on spectral properties and biological activities of fluorescent markers conjugated with protein

Przemysław Krawczyk, Przemysław Czeleń, Tomasz Jeliński, Piotr Cysewski

Journal of Photochemistry and Photobiology A: Chemistry > 2018 > 365 > C > 157-168

In the modern biological-chemical research, a strong emphasis is put on the design and synthesis of new fluorescent markers used for protein labelling. This involves molecular design taking into account the best selection of the fluorophore structure reactive group, through which conjugation with protein occurs. Very often, the procedure of introducing activating groups into the fluorophore structure...

article

Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin

Tomasz Jeliński, Piotr Cysewski

Journal of Molecular Modeling > 2018 > 24 > 7 > 1-17

The screening of natural deep eutectic solvents (NADES) to identify those with the ability to strongly solvate rutin was conducted using the COSMO-RS methodology. A NADES model was constructed that took into account the possible ionic and neutral forms of its constituents. The distributions of all forms were computed based on the equilibrium constants of neutralization reactions between amino and...

article

Intermolecular interaction as a direct measure of water solubility advantage of meloxicam cocrystalized with carboxylic acids

Piotr Cysewski

Journal of Molecular Modeling > 2018 > 24 > 5 > 1-13

The solubility advantage (SA) of meloxicam cocrystalized with mono- and dicarboxylic acids was expressed in terms of equilibrium constants involving active pharmaceutical ingredient and coformer in aqueous solutions. It is argued that SA can be quantified by concentration of pairs formed in water. The pH and concentration of dissolved components is included explicitly in the model. The alternative...

article

Distinguishing Cocrystals from Simple Eutectic Mixtures: Phenolic Acids as Potential Pharmaceutical Coformers

Maciej Przybyłek, Piotr Cysewski

Crystal Growth & Design > 3524–3534

The multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid...

article

Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index

Piotr Cysewski, Maciej Przybyłek

European Journal of Pharmaceutical Sciences > 2017 > 107 > C > 87-96

New theoretical screening procedure was proposed for appropriate selection of potential cocrystal formers possessing the ability of enhancing dissolution rates of drugs. The procedure relies on the training set comprising 102 positive and 17 negative cases of cocrystals found in the literature. Despite the fact that the only available data were of qualitative character, performed statistical analysis...

article

Theoretical studies on the interaction between chalcone dyes and Concanavalin A—The reactive group effects on the photophysical and biological properties of the fluorescence probe

Przemysław Krawczyk, Przemysław Czeleń, Beata Szefler, Piotr Cysewski

Journal of Photochemistry and Photobiology A: Chemistry > 2017 > 346 > C > 327-337

The applicability of chalcone derivatives (ChD) as potential fluorescent dyes was investigated by means of the first principle methods The chalcone skeleton was augmented by four side groups such as isothiocyanates, aldehyde, sulfonyl halides and N-hydroxysuccinimide ester, which exhibit similar bioconjugation pathway with Concanavalin A protein. Theoretical computations have shown that all four compounds...

article

Screening of ionic liquids for efficient extraction of methylxanthines using COSMO-RS methodology

Tomasz Jeliński, Piotr Cysewski

Chemical Engineering Research and Design > 2017 > 122 > C > 176-183

The COSMO-RS methodology was used to perform a screening of ionic liquids as the most effective media for extraction of methylxanthines from natural sources. The computational methodology was validated based on the values of experimentally obtained extraction yields of caffeine from guarana seeds. A linear dependence between the extraction yields and computed thermodynamic activity coefficients of...

article

In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage

Piotr Cysewski

Journal of Molecular Modeling > 2017 > 23 > 4 > 1-11

In silico screening was performed to search for binary solids in which a phenylpiperazine-derivative drug was cocrystallized with a dicarboxylic acid. The phenylpiperazine derivative could be any of 61 such drugs, while the dicarboxylic acid could be any of nine such acids. The uniqueness of this approach was that two criteria had to be fulfilled simultaneously, namely a high propensity for cocrystallization...

article

Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index

Piotr Cysewski, Maciej Przybyłek

87–96

article

Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines

Maciej Przybyłek, Dorota Ziółkowska, Karina Mroczyńska, Piotr Cysewski

Crystal Growth & Design > 2186-2193

Applicability of phenolic acids as potential cocrystal formers for methylxanthine derivatives was analyzed both in terms of cocrystallization probabilities and solubility advantage. The cocrystal formation abilities were evaluated using mixing enthalpy estimated within the conductor like screening model for real solvents (COSMO-RS) framework. The solubility improvement of potential cocrystals was...

article

The improvement of ecological characteristics of coatings from cured epoxy resins by hot water extraction

Tomasz Jeliński, Piotr Cysewski

Journal of Coatings Technology and Research > 2016 > 13 > 6 > 1047-1053

Amine curing agents pose serious health hazards and controlling their release is crucially important. Extraction of unbounded amine from cured epoxy polymers can improve the ecological characteristics of such products. Even 1 min exposure of cured epoxy resins to hot water reduces three- to ten-fold the residual amount of amine present in the epoxy polymer. Different temperatures and extraction times...

article

Efficacy of bi-component cocrystals and simple binary eutectics screening using heat of mixing estimated under super cooled conditions

Piotr Cysewski

Journal of Molecular Graphics and Modelling > 2016 > 68 > C > 23-28

The values of excess heat characterizing sets of 493 simple binary eutectic mixtures and 965 cocrystals were estimated under super cooled liquid condition. The application of a confusion matrix as a predictive analytical tool was applied for distinguishing between the two subsets. Among seven considered levels of computations the BP-TZVPD-FINE approach was found to be the most precise in terms of...

article

Propensity of salicylamide and ethenzamide cocrystallization with aromatic carboxylic acids

Maciej Przybyłek, Dorota Ziółkowska, Karina Mroczyńska, Piotr Cysewski

European Journal of Pharmaceutical Sciences > 2016 > 85 > 132-140

The cocrystallization of salicylamide (2-hydroxybenzamide, SMD) and ethenzamide (2-ethoxybenzamide, EMD) with aromatic carboxylic acidswas examined both experimentally and theoretically. The supramolecular synthesis taking advantage of the droplet evaporative crystallization (DEC) technique was combined with powder diffraction and vibrational spectroscopy as the analytical tools. This led to identification...

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INFONA - science communication portal

Search results for: Piotr Cysewski

Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin

Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acid Cocrystal Using 1D and 2D Molecular Descriptors

Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin

Experimental and theoretical solubility advantage screening of bi-component solid curcumin formulations

Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String

Solubility advantage of sulfanilamide and sulfacetamide in natural deep eutectic systems: experimental and theoretical investigations

Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String

The influence of donor substituents on spectral properties and biological activities of fluorescent markers conjugated with protein

Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin

Intermolecular interaction as a direct measure of water solubility advantage of meloxicam cocrystalized with carboxylic acids

Distinguishing Cocrystals from Simple Eutectic Mixtures: Phenolic Acids as Potential Pharmaceutical Coformers

Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index

Theoretical studies on the interaction between chalcone dyes and Concanavalin A—The reactive group effects on the photophysical and biological properties of the fluorescence probe

Screening of ionic liquids for efficient extraction of methylxanthines using COSMO-RS methodology

In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage

Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index

Applicability of phenolic acids as effective enhancers of cocrystals solubility of methylxanthines

The improvement of ecological characteristics of coatings from cured epoxy resins by hot water extraction

Efficacy of bi-component cocrystals and simple binary eutectics screening using heat of mixing estimated under super cooled conditions

Propensity of salicylamide and ethenzamide cocrystallization with aromatic carboxylic acids

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