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View article: Machine learning-assisted retention time predictions on a cellulose Tris(3,5)-dimethylphenylcarbamate column in polar organic mode
Machine learning-assisted retention time predictions on a cellulose Tris(3,5)-dimethylphenylcarbamate column in polar organic mode Open
Our research presents a novel approach for predicting chiral separations, offering an easy-to-use, open-access web tool to the scientific community. The robust GNN model was used to create a web server (https://chiralscreen.com) that enabl…
View article: Enantioselective Complexation of Xylopinine: A Cyclodextrin-Assisted CE and NMR Study
Enantioselective Complexation of Xylopinine: A Cyclodextrin-Assisted CE and NMR Study Open
Tetrahydroprotoberberine alkaloids (THPBs) are bioactive natural products bearing stereogenic centers that frequently exhibit enantiomer-specific pharmacological effects. Xylopinine (XPN), a representative THPB, shows cytotoxic, antimicrob…
View article: Malonyl-Caffeoylquinic Acids and Malonyl-Flavonoid-Glucosides from Three Edible Apiaceae Plants <i>Anthriscus Cerefolium</i>, <i>Anthriscus Sylvestris</i>, and <i>Chaerophyllum Bulbosum</i>
Malonyl-Caffeoylquinic Acids and Malonyl-Flavonoid-Glucosides from Three Edible Apiaceae Plants <i>Anthriscus Cerefolium</i>, <i>Anthriscus Sylvestris</i>, and <i>Chaerophyllum Bulbosum</i> Open
Novel compounds, including four isomeric monomalonyl-dicaffeoylquinic acids (4-7), one dimalonyl-dicaffeoylquinic acid (9), and one flavonoid-dimalonyl-glucoside (8), along with three known flavonoid-monomalonyl-glucosides (1-3), were disc…
View article: Enantioseparation of Proton Pump Inhibitors by HPLC on Polysaccharide-Type Stationary Phases: Enantiomer Elution Order Reversal, Thermodynamic Characterization, and Hysteretic Effect
Enantioseparation of Proton Pump Inhibitors by HPLC on Polysaccharide-Type Stationary Phases: Enantiomer Elution Order Reversal, Thermodynamic Characterization, and Hysteretic Effect Open
The separation of three proton pump inhibitors (omeprazole, lansoprazole, and rabeprazole) as exemplified molecules containing chiral sulfoxide groups was investigated in polar organic liquid chromatographic mode on seven different polysac…
View article: Gradient, reversed-phase HPLC method for simultaneous determination of chemical and enantiomeric impurities of dexibuprofen in a single run
Gradient, reversed-phase HPLC method for simultaneous determination of chemical and enantiomeric impurities of dexibuprofen in a single run Open
In this work, a gradient reversed-phase HPLC method is presented for the simultaneous determination of four potential chemical impurities in dexibuprofen, as well as its chiral isomer, (R)-ibuprofen. Among nine polysaccharide-based chiral …
View article: Comparison of lipophilic and size-exclusion membranes: the effect of stirring and cyclodextrin in the donor compartment
Comparison of lipophilic and size-exclusion membranes: the effect of stirring and cyclodextrin in the donor compartment Open
Background and purpose: The effective transport of an active pharmaceutical ingredient across various membrane systems is critical for enhancing its bioavailability, especially in formulations involving solubilizing agents. This study aims…
View article: Development of Low-Dose Disulfiram Rectal Suppository Intended for Application in Post-Treatment Lyme Disease Syndrome
Development of Low-Dose Disulfiram Rectal Suppository Intended for Application in Post-Treatment Lyme Disease Syndrome Open
Background/Objectives: Early diagnosis and oral or, in severe cases, intravenous antibiotics are usually effective for Lyme disease, but some patients have persistent symptoms unresponsive to standards of care, requiring alternative therap…
View article: Enantioseparation of Mirabegron Using Cyclodextrin‐based Chiral Columns: High‐performance Liquid Chromatography and Molecular Modeling Study
Enantioseparation of Mirabegron Using Cyclodextrin‐based Chiral Columns: High‐performance Liquid Chromatography and Molecular Modeling Study Open
A novel high‐performance liquid chromatography method for the enantioseparation of mirabegron ( R ‐mirabegron), a selective β‐3 adrenergic receptor agonist, using cyclodextrin (CD)‐based chiral stationary phases (CSPs) was developed. Seven…
View article: Chiral Recognition Mechanism of Benzyltetrahydroisoquinoline Alkaloids: Cyclodextrin-Mediated Capillary Electrophoresis, Chiral HPLC, and NMR Spectroscopy Study
Chiral Recognition Mechanism of Benzyltetrahydroisoquinoline Alkaloids: Cyclodextrin-Mediated Capillary Electrophoresis, Chiral HPLC, and NMR Spectroscopy Study Open
The tetrahydroisoquinoline skeleton is a pharmacologically significant core structure containing chiral centers, making enantiomeric separation crucial due to the potentially distinct biological effects of each enantiomer. In this study, l…
View article: Edge or Cloud Architecture: The Applicability of New Data Processing Methods in Large-Scale Poultry Farming
Edge or Cloud Architecture: The Applicability of New Data Processing Methods in Large-Scale Poultry Farming Open
As large-scale poultry farming becomes more intensive and concentrated, a deeper understanding of poultry meat production processes is crucial for achieving maximum economic and ecological efficiency. The transmission and analysis of data …
View article: A reproducing kernel framework for interpretable parameter estimation and learning in dynamical systems
A reproducing kernel framework for interpretable parameter estimation and learning in dynamical systems Open
In this work, we investigate a suite of explainable machine learning models -- including Kernel Ridge Regression, Gaussian Process Regression, Convolutional Neural Networks, and Multi-Layer Perceptrons -- for parameter inference in systems…
View article: Enantioselective Binding of Proton Pump Inhibitors to Alpha1-Acid Glycoprotein and Human Serum Albumin—A Chromatographic, Spectroscopic, and In Silico Study
Enantioselective Binding of Proton Pump Inhibitors to Alpha1-Acid Glycoprotein and Human Serum Albumin—A Chromatographic, Spectroscopic, and In Silico Study Open
The enantioselective binding of three proton pump inhibitors (PPIs)—omeprazole, rabeprazole, and lansoprazole—to two key plasma proteins, α1-acid glycoprotein (AGP) and human serum albumin (HSA), was characterized. The interactions between…
View article: Computer-assisted chiral HPLC method development for ozanimod on polysaccharide- based chiral stationary phases: possibilities and limitations
Computer-assisted chiral HPLC method development for ozanimod on polysaccharide- based chiral stationary phases: possibilities and limitations Open
In this study, a direct high performance liquid chromatography method was developed to determine the enantiomeric purity of the immunomodulatory drug, ozanimod. A systematic method development process was followed, incorporating risk asses…
View article: Bioequivalence prediction with small-scale biphasic dissolution and simultaneous dissolution-permeation apparatus—An aripiprazole case study
Bioequivalence prediction with small-scale biphasic dissolution and simultaneous dissolution-permeation apparatus—An aripiprazole case study Open
Both biphasic dissolution and simultaneous dissolution-permeation (D-P) systems have great potential to improve the in vitro-in vivo correlation compared to simple dissolution assays, but the assay conditions, and the evaluation methods st…
View article: Cyclodextrin encapsulation enabling the anticancer repositioning of disulfiram: Preparation, analytical and in vitro biological characterization of the inclusion complexes
Cyclodextrin encapsulation enabling the anticancer repositioning of disulfiram: Preparation, analytical and in vitro biological characterization of the inclusion complexes Open
Drug repositioning is a high-priority and feasible strategy in the field of oncology research, where the unmet medical needs are continuously unbalanced. Disulfiram is a potential non-chemotherapeutic, adjuvant anticancer agent. However, t…
View article: Simultaneous Determination of Enantiomeric Purity and Organic Impurities of Dexketoprofen Using Reversed-Phase Liquid Chromatography—Enhancing Enantioselectivity through Hysteretic Behavior and Temperature-Dependent Enantiomer Elution Order Reversal on Polysaccharide Chiral Stationary Phases
Simultaneous Determination of Enantiomeric Purity and Organic Impurities of Dexketoprofen Using Reversed-Phase Liquid Chromatography—Enhancing Enantioselectivity through Hysteretic Behavior and Temperature-Dependent Enantiomer Elution Order Reversal on Polysaccharide Chiral Stationary Phases Open
A reversed-phase high-performance liquid chromatographic (HPLC) method was developed for the simultaneous determination of the potential impurities of dexketoprofen, including the distomer R-ketoprofen. After screening the separation capab…
View article: Chiral Separation of Vildagliptin by Capillary Electrophoresis—The Study of Enantiomeric Complexation
Chiral Separation of Vildagliptin by Capillary Electrophoresis—The Study of Enantiomeric Complexation Open
Vildagliptin (VIL) is a dipeptidyl peptidase-4 inhibitor used in the treatment of type 2 diabetes mellitus; in therapy, it is available as the enantiomerically pure S-VIL, the other enantiomer R-VIL being considered as an enantiomeric impu…
View article: The Applicability of Chromatographic Retention Modeling on Chiral Stationary Phases in Reverse-Phase Mode: A Case Study for Ezetimibe and Its Impurities
The Applicability of Chromatographic Retention Modeling on Chiral Stationary Phases in Reverse-Phase Mode: A Case Study for Ezetimibe and Its Impurities Open
Mechanistic modeling is useful for predicting and modulating selectivity even in early chromatographic method development. This approach is also in accordance with current analytical quality using design principles and is highly welcomed b…
View article: Untargeted metabolomic analyses support the main phylogenetic groups of the common plant-associated Alternaria fungi isolated from grapevine (Vitis vinifera)
Untargeted metabolomic analyses support the main phylogenetic groups of the common plant-associated Alternaria fungi isolated from grapevine (Vitis vinifera) Open
Alternaria , a cosmopolitan fungal genus is a dominant member of the grapevine ( Vitis vinifera ) microbiome. Several Alternaria species are known to produce a variety of secondary metabolites, which are particularly relevant to plant prot…
View article: Enantioseparation and modeling study of selected chiral pharmaceuticals on a commercialized phenylcarbamate-β-cyclodextrin column using polar organic mode
Enantioseparation and modeling study of selected chiral pharmaceuticals on a commercialized phenylcarbamate-β-cyclodextrin column using polar organic mode Open
The chiral separation capability of Chiral-CD-Ph column, containing phenylcarbamate-β-cyclodextrin as the chiral selector in polar organic mode was investigated. A total of 25 compounds with different structures and acid-base properties we…
View article: Chiral Separation of Oxazolidinone Analogs by Capillary Electrophoresis Using Anionic Cyclodextrins as Chiral Selectors: Emphasis on Enantiomer Migration Order
Chiral Separation of Oxazolidinone Analogs by Capillary Electrophoresis Using Anionic Cyclodextrins as Chiral Selectors: Emphasis on Enantiomer Migration Order Open
Comparative chiral separations of enantiomeric pairs of four oxazolidinone and two related thio-derivatives were performed by capillary electrophoresis, using cyclodextrins (CDs) as chiral selectors. Since the selected analytes are neutral…
View article: Chiral Separation of Apremilast by Capillary Electrophoresis Using Succinyl-β-Cyclodextrin—Reversal of Enantiomer Elution Order by Cationic Capillary Coating
Chiral Separation of Apremilast by Capillary Electrophoresis Using Succinyl-β-Cyclodextrin—Reversal of Enantiomer Elution Order by Cationic Capillary Coating Open
A stereospecific capillary electrophoresis method was developed for the separation of the novel, antipsoriatic agent, apremilast (APR). Six anionic cyclodextrin (CD) derivatives were screened for their ability to discriminate between the u…
View article: Enantioselective Human Serum Albumin Binding of Apremilast: Liquid Chromatographic, Fluorescence and Molecular Docking Study
Enantioselective Human Serum Albumin Binding of Apremilast: Liquid Chromatographic, Fluorescence and Molecular Docking Study Open
The interaction between human serum albumin (HSA) and apremilast (APR), a novel antipsoriatic drug, was characterized by multimodal analytical techniques including high-performance liquid chromatography (HPLC), fluorescence spectroscopy an…