scholarly journals LC-ESI-tandem MS and in silico ADMET analysis of polyphenols from Rhus coriaria L. and Micromeria fruticosa (L.) Druce ssp. brachycalyx P. H. Davis

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Duygu Taskin ◽  
Mucahit Ozdemir ◽  
Bahattin Yalcin
Keyword(s):  
Phenolic Acid ◽  
In Silico ◽  
Acetic Acid Solution ◽  
Gradient Elution ◽  
Reversed Phase ◽  
Aqueous Acetic Acid ◽  
Mobile Phases ◽  
In Silico Admet ◽  
Rhus Coriaria ◽  
Micromeria Fruticosa

Abstract Background Micromeria fruticosa (L.) Druce ssp. brachycalyx P. H. Davis and Rhus coriaria L., which are Lamiaceae species, are used both as spices in food and medicinally. Lamiaceae species are known to contain high amounts of polyphenols. In this study, liquid chromatography–quadrupole time-of-flight–tandem mass spectrometry (LC-QTOF-MS/MS) was used for analysis of polyphenols in the plants. Under gradient elution with using 0.1% aqueous acetic acid solution and acetonitrile mobile phases, an Agilent Poroshell C18 reversed phase column was used for the simultaneous determination of 18 polyphenols, and separation was performed in 30 min. Pharmacokinetic properties of these polyphenols such as drug-like and toxicity were estimated using open-source software, pkCSM and SwissADME. Results These compounds were determined to represent different classes of polyphenols, including phenolic acids, flavonoids, coumarin and tannins. ADMET predictions of polyphenols indicated that these compounds are easily absorbed and do not have toxic effects. Conclusion While the Rhus coriaria L. includes anthocyanidins, tannins, phenolic acid and flavonoids, the Micromeria fruticosa (L.) Druce ssp. brachycalyx P. H. Davis has phenolic acid, coumarin and flavonoids, according to these results. In silico ADME/Tox predictions revealed that these bioactive components are to be drug-like and non-mutagenic. These data are supportive for future analysis that can lead to their therapeutic use of the plants, suggesting that this species may be used as a natural medicinal source in the future after detailed analysis tests. Graphical abstract

scholarly journals Determination of Sulfonamides in Edible Salmon Tissue by Liquid Chromatography with Postcolumn Derivatization and Fluorescence Detection

1997 ◽  
Vol 80 (4) ◽  
pp. 751-755 ◽  
Author(s):  
Theresa A Gehring ◽  
Larry G Rushing ◽  
Harold C Thompson
Keyword(s):  
Acetic Acid ◽  
Liquid Chromatography ◽  
Fluorescence Detection ◽  
Coho Salmon ◽  
Gradient Elution ◽  
Reversed Phase ◽  
Aqueous Acetic Acid ◽  
Postcolumn Derivatization

Abstract Fourteen sulfonamides—sulfanilamide, sulfadiazine, sulfathiazole, sulfapyridine, sulfam- erazine, sulfamethazine, sulfamethizole, sulfamethoxypyridazine, sulfachloropyridazine, sulfamonomethoxine, suļfadoxine, sulfamethoxazole, sulfadimethoxine, and sulfaquinoxoline—residues of which could be found in aquacultured species, were separated in <25 min by reversed-phase (C18) liquid chromatography (LC) with gradient elution. Analytes were extracted from edible salmon tissue (muscle and adhering skin) with acetonitrile—2% aqueous acetic acid, isolated with 2 liquid-liquid partitionings, and derivatized with fluorescamine after eluting from the column. The derivatives were detected by fluorescence. Recoveries (n = 4) from coho salmon fortified with sulfonamides at 5,10, and 20 ng/g tissue averaged 79.7± 7.3, 84.6 ± 7.7, and 88.2 ± 7.1%, respectively. Limits of quantitation were 5 ng/g tissue, for sulfanilamide, sulfamethoxypyridazine, and sulfaquinoxoline and 1 ng/g tissue for the remaining sulfonamides.

Speciation analysis of urine iodine by ion-pair reversed-phase liquid chromatography and inductively coupled plasma mass spectrometry

2014 ◽  
Vol 6 (14) ◽  
pp. 5369-5375 ◽  
Author(s):  
Chao Han ◽  
Jiannan Sun ◽  
Heyong Cheng ◽  
Jinhua Liu ◽  
Zigang Xu
Keyword(s):  
Inductively Coupled Plasma ◽  
Speciation Analysis ◽  
Gradient Elution ◽  
Reversed Phase ◽  
Environment Friendly ◽  
Inductively Coupled ◽  
Mobile Phases ◽  
Icp Ms ◽  
Plasma Mass Spectrometry ◽  
Phase Liquid

This work proposed a green method for fast separation of seven iodinated forms within 7 min under the gradient elution using three aqueous mobile phases, which was highly efficient, environment-friendly and ICP-MS-compatible.

scholarly journals The analysis of chromatographic behavior of homoandrostane derivatives in reversed-phase ultra-high performance liquid chromatography

2021 ◽  
pp. 147-158
Author(s):  
Strahinja Kovacevic ◽  
Milica Karadzic-Banjac ◽  
Jasmina Anojcic ◽  
Lidija Jevric ◽  
Sanja Podunavac-Kuzmanovic ◽  
...  
Keyword(s):  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
In Silico ◽  
High Performance ◽  
Hierarchical Cluster ◽  
Reversed Phase ◽  
Chromatographic Behavior ◽  
Heat Map ◽  
Mobile Phases ◽  
Sum Of Ranking Differences

Homoandrostane derivatives, as compounds with significant bioactivity, were studied in terms of their chromatographic behavior in reversed-phase ultra-high performance liquid chromatography (RP-UHPLC). In the present study, five androstane derivatives from the series of homoandrostanes were analyzed, including: 3?-hydroxy-17-oxa-17a-homoandrost-5-en-16-one, 3?,5?-dihydroxy-17- oxa-17a-homoandrostane-6,16-dione, 17-oxa-5?,6?-epoxy-17a-homoandrostane-3,16-dione, 5?-hydroxy- 17-oxa-17a-homoandrostane-6,16-dione-3?-yl acetate and 3?-hydroxy-17-oxa-5?,6?-epoxy-Dhomoandrostan- 16-one. The compounds were analyzed by applying methanol-water mobile phases with different volume fractions of methanol, as a polar protic solvent, and logk0 parameters of each compound were determined. The outstanding correlations between in silico logP descriptors and logk0 parameters were obtained, as well as between in silico logD descriptors and logk0 parameters. The logk0 parameters are very well correlated with polar surface area (PSA) descriptor as well. The studied compounds and lipophilicity descriptors (including the chromatographic lipophilicity parameters - logk0) were clustered applying hierarchical cluster analysis (HCA) in the form of clustered heat map known as double dendrogram. Furthermore, the sum of ranking differences (SRD) method was used for the ranking of the lipophilicity measures of the analyzed homoandrostane derivatives so the most suitable lipophilicity measures of this series of compounds can be selected.

Reversed-Phase High Performance Liquid Chromatographic Analysis of Three First Line Anti-Tuberculosis Drugs

2019 ◽  
Vol 69 (12) ◽  
pp. 3590-3592
Author(s):  
Nela Bibire ◽  
Romeo Iulian Olariu ◽  
Luminita Agoroaei ◽  
Madalina Vieriu ◽  
Alina Diana Panainte ◽  
...  
Keyword(s):  
High Performance ◽  
Biological Fluids ◽  
Gradient Elution ◽  
High Performance Liquid Chromatographic ◽  
Reversed Phase ◽  
Assay Method ◽  
Active Pharmaceutical Ingredients ◽  
First Line ◽  
Pharmaceutical Ingredients ◽  
Liquid Chromatographic

Active pharmaceutical ingredients such as isoniazid, pyrazinamide and rifampicin are among the most important first-line anti-tuberculosis drugs. A simple, rapid and sensitive reversed phase-high performance liquid chromatographic assay method for the simultaneous determination of isoniazid, pyrazinamide and rifampicin has been developed. Separation of the interest compounds was achieved in a 10 min chromatographic run in gradient elution mode on a Zorbax SB-C18 stainless steel column (150 � 4 mm, 5 mm) using a guard column containing the same stationary phase. The gradient elution was carried out with a mobile phase of 10% CH3CN aqueous solution for channel A and 50% CH3CN in pH = 6.8 phosphate buffer (20 mM), to which 1.5 mL triethylamine were added for channel B. Quantification of the analyzed substances was carried out spectrophotometrically at 269 nm. Detection limits of 0.48 mg/L for isoniazid, 0.52 mg/L for pyrazinamide and 0.48 mg/L for rifampicin were established for the developed assay method. The present work showed that the proposed analysis method was advantageous for simple and rapid analysis of the active pharmaceutical ingredients in pharmaceuticals and biological fluids.

2,4-Dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic Acid Derivatives: In Vitro Antidiabetic Activity, Molecular Modeling and In silico ADMET Screening

2019 ◽  
Vol 15 (2) ◽  
pp. 186-195 ◽  
Author(s):  
Samridhi Thakral ◽  
Vikramjeet Singh
Keyword(s):  
Molecular Docking ◽  
Benzoic Acid ◽  
Inhibitory Activity ◽  
In Silico ◽  
Computational Study ◽  
Antidiabetic Activity ◽  
Standard Drug ◽  
Benzoic Acid Derivatives ◽  
In Silico Admet ◽  
Inhibitory Potential

Background: Postprandial hyperglycemia can be reduced by inhibiting major carbohydrate hydrolyzing enzymes, such as α-glucosidase and α-amylase which is an effective approach in both preventing and treating diabetes. Objective: The aim of this study was to synthesize a series of 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl] benzoic acid derivatives and evaluate α-glucosidase and α-amylase inhibitory activity along with molecular docking and in silico ADMET property analysis. Method: Chlorosulfonation of 2,4-dichloro benzoic acid followed by reaction with corresponding anilines/amines yielded 2,4-dichloro-5-[(N-aryl/alkyl)sulfamoyl]benzoic acid derivatives. For evaluating their antidiabetic potential α-glucosidase and α-amylase inhibitory assays were carried out. In silico molecular docking studies of these compounds were performed with respect to these enzymes and a computational study was also carried out to predict the drug-likeness and ADMET properties of the title compounds. Results: Compound 3c (2,4-dichloro-5-[(2-nitrophenyl)sulfamoyl]benzoic acid) was found to be highly active having 3 fold inhibitory potential against α-amylase and 5 times inhibitory activity against α-glucosidase in comparison to standard drug acarbose. Conclusion: Most of the synthesized compounds were highly potent or equipotent to standard drug acarbose for inhibitory potential against α-glucosidase and α-amylase enzyme and hence this may indicate their antidiabetic activity. The docking study revealed that these compounds interact with active site of enzyme through hydrogen bonding and different pi interactions.

Virtual Screening, Molecular docking and in-silico ADME-Tox analysis for identification of potential main protease (Mpro) enzyme inhibitors

2020 ◽  
Vol 18 ◽  
Author(s):  
Debadash Panigrahi ◽  
Ganesh Prasad Mishra
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
In Silico ◽  
Data Bank ◽  
Future Research ◽  
Reference Compound ◽  
Unexpected Death ◽  
Main Protease ◽  
In Silico Admet

Objective:: Recent pandemic caused by SARS-CoV-2 described in Wuhan China in December-2019 spread widely almost all the countries of the world. Corona virus (COVID-19) is causing the unexpected death of many peoples and severe economic loss in several countries. Virtual screening based on molecular docking, drug-likeness prediction, and in silico ADMET study has become an effective tool for the identification of small molecules as novel antiviral drugs to treat diseases. Methods:: In the current study, virtual screening was performed through molecular docking for identifying potent inhibitors against Mpro enzyme from the ZINC library for the possible treatment of COVID-19 pandemic. Interestingly, some compounds are identified as possible anti-covid-19 agents for future research. 350 compounds were screened based on their similarity score with reference compound X77 from ZINC data bank and were subjected to docking with crystal structure available of Mpro enzyme. These compounds were then filtered by their in silico ADME-Tox and drug-likeness prediction values. Result:: Out of these 350 screened compounds, 10 compounds were selected based on their docking score and best docked pose in comparison to the reference compound X77. In silico ADME-Tox and drug likeliness predictions of the top compounds were performed and found to be excellent results. All the 10 screened compounds showed significant binding pose with the target enzyme main protease (Mpro) enzyme and satisfactory pharmacokinetic and toxicological properties. Conclusion:: Based on results we can suggest that the identified compounds may be considered for therapeutic development against the COVID-19 virus and can be further evaluated for in vitro activity, preclinical, clinical studies and formulated in a suitable dosage form to maximize their bioavailability.

Improved separation of C12-C22 fatty acid phenacyl esters by reversed phase column liquid chromatography

1986 ◽  
Vol 51 (12) ◽  
pp. 2722-2726 ◽  
Author(s):  
Tomáš Haniš ◽  
Miroslav Smrž ◽  
Pavel Klír ◽  
Karel Macek ◽  
Zdeněk Deyl
Keyword(s):  
Volume Concentration ◽  
Gradient Elution ◽  
Reversed Phase ◽  
Isocratic Elution ◽  
Water Gradient ◽  
Phenacyl Esters ◽  
Acetonitrile Concentration ◽  
Phase Column ◽  
Reversed Phase Column ◽  
Critical Pairs

Phenacyl esters of C12-C22 fatty acids were separated on Separon SGX C18 column, using a gradient elution with methanol-acetonitrile-water. The proposed gradient showed better resolution of the critical pairs C18:3-C14:0, C16:1-C20:4, and C16:0-C18:1 than the gradient elution with methanol-water or acetonitrile-water, or than the isocratic elution with methanol-acetonitrile-water. The optimum volume concentration (83%) of the sum of both methanol and acetonitrile was maintained constant for 35 min; in this period the acetonitrile concentration decreased linearly from the initial 42-60% to 0% while the methanol concentration increased from the initial 41-23% to 83% at the same rate. After 35 min the elution was completed with a methanol-water gradient. The whole analysis can be performed within 63 min at a flow rate 1 ml/min.

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