TY  - JOUR
AU  - Dobričić, Vladimir
AU  - Marodi, Marko
AU  - Marković, Bojan
AU  - Tomašič, Tihomir
AU  - Durcik, Martina
AU  - Zidar, Nace
AU  - Mašič, Peterlin L.
AU  - Ilaš, Janez
AU  - Kikelj, Danijel
AU  - Čudina, Olivera
PY  - 2024
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5644
AB  - 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.
PB  - 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 analysis
T2  - Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences
T1  - 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 analysis
VL  - 1240
DO  - 10.1016/j.jchromb.2024.124158
ER  - 

@article{
author = "Dobričić, Vladimir and Marodi, Marko and Marković, Bojan and Tomašič, Tihomir and Durcik, Martina and Zidar, Nace and Mašič, Peterlin L. and Ilaš, Janez and Kikelj, Danijel and Čudina, Olivera",
year = "2024",
abstract = "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.",
publisher = "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 analysis",
journal = "Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences",
title = "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 analysis",
volume = "1240",
doi = "10.1016/j.jchromb.2024.124158"
}

Dobričić, V., Marodi, M., Marković, B., Tomašič, T., Durcik, M., Zidar, N., Mašič, P. L., Ilaš, J., Kikelj, D.,& Čudina, O.. (2024). 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 analysis. in Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences
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 analysis., 1240.
https://doi.org/10.1016/j.jchromb.2024.124158

Dobričić V, Marodi M, Marković B, Tomašič T, Durcik M, Zidar N, Mašič PL, Ilaš J, Kikelj D, Čudina O. 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 analysis. in Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences. 2024;1240.
doi:10.1016/j.jchromb.2024.124158 .

Dobričić, Vladimir, Marodi, Marko, Marković, Bojan, Tomašič, Tihomir, Durcik, Martina, Zidar, Nace, Mašič, Peterlin L., Ilaš, Janez, Kikelj, Danijel, Čudina, Olivera, "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 analysis" in Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences, 1240 (2024),
https://doi.org/10.1016/j.jchromb.2024.124158 . .

TY  - JOUR
AU  - Dobričić, Vladimir
AU  - Savić, Jelena
AU  - Tomašić, Tihomir
AU  - Durcik, Martina
AU  - Zidar, Nace
AU  - Peterlin-Mašič, Lucija
AU  - Ilaš, Janez
AU  - Kikelj, Danijel
AU  - Čudina, Olivera
PY  - 2024
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5431
AB  - Bacterial DNA gyrase and topoisomerase IV control the topological state of DNA during replication
and represent important antibacterial drug targets. To be successful as drug candidates, newly synthesized compounds must possess optimal lipophilicity, which enables efficient delivery to the site of action. In this study, retention behavior of twenty-three previously synthesized dual DNA gyrase and topoisomerase IV inhibitors was tested in RP-HPLC system, consisting of C8 column and acetonitrile/phosphate buffer (pH 5.5 and pH 7.4) mobile phase. logD was calculated at both pH values and the best correlation with logD was obtained for retention parameter φ0, indicating that this RP-HPLC system could be used as an alternative to the shake-flask determination of lipophilicity. Subsequent QSRR analysis revealed that intrinsic lipophilicity (logP) and molecular weight (bcutm13) have a positive, while solubility (bcutp3) has a negative influence on this  retention parameter.
PB  - Akadémiai Kiadó
T2  - Acta Chromatographica
T1  - High-performance liquid chromatography evaluation of lipophilicity and QSRR modeling of a series of dual DNA gyrase and topoisomerase IV inhibitors
VL  - 36
IS  - 1
SP  - 45
EP  - 51
DO  - 10.1556/1326.2022.01096
ER  - 

@article{
author = "Dobričić, Vladimir and Savić, Jelena and Tomašić, Tihomir and Durcik, Martina and Zidar, Nace and Peterlin-Mašič, Lucija and Ilaš, Janez and Kikelj, Danijel and Čudina, Olivera",
year = "2024",
abstract = "Bacterial DNA gyrase and topoisomerase IV control the topological state of DNA during replication
and represent important antibacterial drug targets. To be successful as drug candidates, newly synthesized compounds must possess optimal lipophilicity, which enables efficient delivery to the site of action. In this study, retention behavior of twenty-three previously synthesized dual DNA gyrase and topoisomerase IV inhibitors was tested in RP-HPLC system, consisting of C8 column and acetonitrile/phosphate buffer (pH 5.5 and pH 7.4) mobile phase. logD was calculated at both pH values and the best correlation with logD was obtained for retention parameter φ0, indicating that this RP-HPLC system could be used as an alternative to the shake-flask determination of lipophilicity. Subsequent QSRR analysis revealed that intrinsic lipophilicity (logP) and molecular weight (bcutm13) have a positive, while solubility (bcutp3) has a negative influence on this  retention parameter.",
publisher = "Akadémiai Kiadó",
journal = "Acta Chromatographica",
title = "High-performance liquid chromatography evaluation of lipophilicity and QSRR modeling of a series of dual DNA gyrase and topoisomerase IV inhibitors",
volume = "36",
number = "1",
pages = "45-51",
doi = "10.1556/1326.2022.01096"
}

Dobričić, V., Savić, J., Tomašić, T., Durcik, M., Zidar, N., Peterlin-Mašič, L., Ilaš, J., Kikelj, D.,& Čudina, O.. (2024). High-performance liquid chromatography evaluation of lipophilicity and QSRR modeling of a series of dual DNA gyrase and topoisomerase IV inhibitors. in Acta Chromatographica
Akadémiai Kiadó., 36(1), 45-51.
https://doi.org/10.1556/1326.2022.01096

Dobričić V, Savić J, Tomašić T, Durcik M, Zidar N, Peterlin-Mašič L, Ilaš J, Kikelj D, Čudina O. High-performance liquid chromatography evaluation of lipophilicity and QSRR modeling of a series of dual DNA gyrase and topoisomerase IV inhibitors. in Acta Chromatographica. 2024;36(1):45-51.
doi:10.1556/1326.2022.01096 .

Dobričić, Vladimir, Savić, Jelena, Tomašić, Tihomir, Durcik, Martina, Zidar, Nace, Peterlin-Mašič, Lucija, Ilaš, Janez, Kikelj, Danijel, Čudina, Olivera, "High-performance liquid chromatography evaluation of lipophilicity and QSRR modeling of a series of dual DNA gyrase and topoisomerase IV inhibitors" in Acta Chromatographica, 36, no. 1 (2024):45-51,
https://doi.org/10.1556/1326.2022.01096 . .