Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs
Abstract
Molecular properties relevant to pharmacokinetics of two sets of newly synthesized hydantoin derivatives based on two well-known drugs (Nirvanol and Phenytoin) were studied. Properties under consideration were either determined empirically by reversed-phase high-performance thin-layer chromatography or calculated by the use of established theoretical medicinal chemistry/drug design software. These properties represent selected structural features of analytes, which affect their processes of absorption, distribution, metabolism, excretion, and toxicity. Principal component analysis was used to visualize the differences between six mobile phase modifiers used as well as similarities between 24 analyzed compounds. To find appropriate quantitative relationships between RM, W for the tested compounds and molecular descriptors, stepwise regression, partial least squares (PLS), and robust PLS were used. The best results were obtained with robust PLS.
Keywords:
antiepileptic drugs / quantitative structure-retention relationships / stepwise regression / partial least squares / robust partial least squaresSource:
Journal of Chemometrics, 2012, 26, 3-4, 95-107Publisher:
- Wiley-Blackwell, Malden
Funding / projects:
- Study of the Synthesis, Structure and Activity of Natural and Synthetic Organic Compounds (RS-MESTD-Basic Research (BR or ON)-172013)
DOI: 10.1002/cem.1421
ISSN: 0886-9383
WoS: 000301715400008
Scopus: 2-s2.0-84858750729
Institution/Community
Tehnološko-metalurški fakultetTY - JOUR AU - Đaković-Sekulić, Tatjana AU - Smolinski, Adam AU - Trišović, Nemanja AU - Ušćumlić, Gordana PY - 2012 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2190 AB - Molecular properties relevant to pharmacokinetics of two sets of newly synthesized hydantoin derivatives based on two well-known drugs (Nirvanol and Phenytoin) were studied. Properties under consideration were either determined empirically by reversed-phase high-performance thin-layer chromatography or calculated by the use of established theoretical medicinal chemistry/drug design software. These properties represent selected structural features of analytes, which affect their processes of absorption, distribution, metabolism, excretion, and toxicity. Principal component analysis was used to visualize the differences between six mobile phase modifiers used as well as similarities between 24 analyzed compounds. To find appropriate quantitative relationships between RM, W for the tested compounds and molecular descriptors, stepwise regression, partial least squares (PLS), and robust PLS were used. The best results were obtained with robust PLS. PB - Wiley-Blackwell, Malden T2 - Journal of Chemometrics T1 - Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs EP - 107 IS - 3-4 SP - 95 VL - 26 DO - 10.1002/cem.1421 ER -
@article{ author = "Đaković-Sekulić, Tatjana and Smolinski, Adam and Trišović, Nemanja and Ušćumlić, Gordana", year = "2012", abstract = "Molecular properties relevant to pharmacokinetics of two sets of newly synthesized hydantoin derivatives based on two well-known drugs (Nirvanol and Phenytoin) were studied. Properties under consideration were either determined empirically by reversed-phase high-performance thin-layer chromatography or calculated by the use of established theoretical medicinal chemistry/drug design software. These properties represent selected structural features of analytes, which affect their processes of absorption, distribution, metabolism, excretion, and toxicity. Principal component analysis was used to visualize the differences between six mobile phase modifiers used as well as similarities between 24 analyzed compounds. To find appropriate quantitative relationships between RM, W for the tested compounds and molecular descriptors, stepwise regression, partial least squares (PLS), and robust PLS were used. The best results were obtained with robust PLS.", publisher = "Wiley-Blackwell, Malden", journal = "Journal of Chemometrics", title = "Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs", pages = "107-95", number = "3-4", volume = "26", doi = "10.1002/cem.1421" }
Đaković-Sekulić, T., Smolinski, A., Trišović, N.,& Ušćumlić, G.. (2012). Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs. in Journal of Chemometrics Wiley-Blackwell, Malden., 26(3-4), 95-107. https://doi.org/10.1002/cem.1421
Đaković-Sekulić T, Smolinski A, Trišović N, Ušćumlić G. Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs. in Journal of Chemometrics. 2012;26(3-4):95-107. doi:10.1002/cem.1421 .
Đaković-Sekulić, Tatjana, Smolinski, Adam, Trišović, Nemanja, Ušćumlić, Gordana, "Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs" in Journal of Chemometrics, 26, no. 3-4 (2012):95-107, https://doi.org/10.1002/cem.1421 . .