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Estimation of passive gastrointestinal absorption of new dual DNA gyrase and topoisomerase IV inhibitors using PAMPA and biopartitioning micellar chromatography and quantitative structure-retention relationship analysisDobričić, Vladimir ...DNA gyrase and topoisomerase IV play significant role in maintaining the correct structure of DNA during replication and they have been identified as validated targets in antibacterial drug ... discovery. Inadequate pharmacokinetic properties are responsible for many failures during drug discovery and their estimation in the early phase of this process maximizes the chance of getting useful drug candidates. Passive gastrointestinal absorption of a selected group of thirteen dual DNA gyrase and topoisomerase IV inhibitors was estimated using two in vitro tests – parallel artificial membrane permeability assay (PAMPA) and biopartitioning micellar chromatography (BMC). Due to good correlation between obtained results, passive gastrointestinal absorption of remaining ten compounds was estimated using only BMC. With this experimental setup, it was possible to identify compounds with high values of retention factors (k) and highest expected passive gastrointestinal absorption, and compounds with low values of k for which low passive gastrointestinal absorption is predicted. Quantitative structure-retention relationship (QSRR) modelling was performed by creating multiple linear regression (MLR), partial least squares (PLS) and support vector machines (SVM) models. Descriptors with the highest influence on retention factor were identified and their interpretation can be used for the design of new compounds with improved passive gastrointestinal absorption.Vir: Journal of chromatography. B, Analytical technologies in the biomedical and life sciences. - ISSN 1570-0232 (Vol. 1240, 1 June 2024, 8 str.)Vrsta gradiva - članek, sestavni del ; neleposlovje za odrasleLeto - 2024Jezik - angleškiCOBISS.SI-ID - 196044547
Avtor
Dobričić, Vladimir |
Marodi, Marko |
Marković, Bojan |
Tomašič, Tihomir |
Durcik, Martina |
Zidar, Nace |
Peterlin-Mašič, Lucija |
Ilaš, Janez |
Kikelj, Danijel |
Čudina, Olivera
Teme
Zdravila |
Farmacevtska kemija |
biorazdelitvena micelarna kromatografija |
PAMPA |
pasivna absorpcija v prebavilih |
kvantitativna analiza razmerja med strukturo in zadrževanjem |
oblikovanje zdravila |
biopartitioning micellar chromatography |
PAMPA |
passive gastrointestinal absorption |
quantitative structure-retention relationship analysis |
drug design
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vir: Journal of chromatography. B, Analytical technologies in the biomedical and life sciences. - ISSN 1570-0232 (Vol. 1240, 1 June 2024, 8 str.)
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Dobričić, Vladimir | ![]() |
Marodi, Marko | ![]() |
Marković, Bojan | ![]() |
Tomašič, Tihomir | 28334 |
Durcik, Martina | 50490 |
Zidar, Nace | 28905 |
Peterlin-Mašič, Lucija | 19317 |
Ilaš, Janez | 24400 |
Kikelj, Danijel | 01463 |
Čudina, Olivera | ![]() |
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