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A comparative study of chromatographic lipophilicity and bioactivity parameters of selected spirohydantoins

Нема приказа
Аутори
Tot, Kristina
Lazić, Anita
Đaković-Sekulić, Tatjana
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документу
Апстракт
In this study, lipophilicity of 21 cycloalkylspiro-5-hidantoins was assessed. The overall goal of lipophilicity evaluation is preliminary investigation which should result in a decrease of the traditionally high attrition rates for compounds entering clinical trials. Lipophilicity assessment was done by reversed-phase thin-layer chromatography and in silico methods. Chromatographic analyses were performed on C-18 modified thin-layer of silica gel with a two-component mobile phase consisting of water and organic solvent (acetonitrile, acetone, dioxane, or tetrahydrofuran) in different ratios. The chromatographic lipophilicities (R (M) (0)) were discussed and compared with computational log Ps calculated with various algorithms as well as in silico ADMET descriptors using linear regression and multivariate approach (hierarchical cluster analysis and principal component analysis). A high correlation was obtained between R (M) (0) values and calculated log P indicating a strong relationshi...p between the variables. Multivariate data analysis enabled the comparison of the chemical structures, lipophilicity, pharmacokinetic predictors and toxicity of the investigated compounds.

Кључне речи:
Bioactivity and toxicity / chromatographic lipophilicity / cycloalkanespiro-5-hydantoins / multivariate methods
Извор:
Journal of Liquid Chromatography & Related Technologies
Издавач:
  • Taylor & Francis Inc, Philadelphia
Финансирање / пројекти:
  • Министарство просвете, науке и технолошког развоја Републике Србије, Уговор бр. 200125 (Универзитет у Новом Саду, Природно-математички факултет) (RS-200125)

DOI: 10.1080/10826076.2020.1856137

ISSN: 1082-6076

WoS: 000596979600001

Scopus: 2-s2.0-85097427789
[ Google Scholar ]
1
1
URI
http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6
Колекције
  • Radovi istraživača (Inovacioni centar) / Researchers’ publications (Innovation Centre)
Институција/група
Inovacioni centar
TY  - JOUR
AU  - Tot, Kristina
AU  - Lazić, Anita
AU  - Đaković-Sekulić, Tatjana
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6
AB  - In this study, lipophilicity of 21 cycloalkylspiro-5-hidantoins was assessed. The overall goal of lipophilicity evaluation is preliminary investigation which should result in a decrease of the traditionally high attrition rates for compounds entering clinical trials. Lipophilicity assessment was done by reversed-phase thin-layer chromatography and in silico methods. Chromatographic analyses were performed on C-18 modified thin-layer of silica gel with a two-component mobile phase consisting of water and organic solvent (acetonitrile, acetone, dioxane, or tetrahydrofuran) in different ratios. The chromatographic lipophilicities (R (M) (0)) were discussed and compared with computational log Ps calculated with various algorithms as well as in silico ADMET descriptors using linear regression and multivariate approach (hierarchical cluster analysis and principal component analysis). A high correlation was obtained between R (M) (0) values and calculated log P indicating a strong relationship between the variables. Multivariate data analysis enabled the comparison of the chemical structures, lipophilicity, pharmacokinetic predictors and toxicity of the investigated compounds.
PB  - Taylor & Francis Inc, Philadelphia
T2  - Journal of Liquid Chromatography & Related Technologies
T1  - A comparative study of chromatographic lipophilicity and bioactivity parameters of selected spirohydantoins
DO  - 10.1080/10826076.2020.1856137
UR  - conv_6265
ER  - 
@article{
author = "Tot, Kristina and Lazić, Anita and Đaković-Sekulić, Tatjana",
abstract = "In this study, lipophilicity of 21 cycloalkylspiro-5-hidantoins was assessed. The overall goal of lipophilicity evaluation is preliminary investigation which should result in a decrease of the traditionally high attrition rates for compounds entering clinical trials. Lipophilicity assessment was done by reversed-phase thin-layer chromatography and in silico methods. Chromatographic analyses were performed on C-18 modified thin-layer of silica gel with a two-component mobile phase consisting of water and organic solvent (acetonitrile, acetone, dioxane, or tetrahydrofuran) in different ratios. The chromatographic lipophilicities (R (M) (0)) were discussed and compared with computational log Ps calculated with various algorithms as well as in silico ADMET descriptors using linear regression and multivariate approach (hierarchical cluster analysis and principal component analysis). A high correlation was obtained between R (M) (0) values and calculated log P indicating a strong relationship between the variables. Multivariate data analysis enabled the comparison of the chemical structures, lipophilicity, pharmacokinetic predictors and toxicity of the investigated compounds.",
publisher = "Taylor & Francis Inc, Philadelphia",
journal = "Journal of Liquid Chromatography & Related Technologies",
title = "A comparative study of chromatographic lipophilicity and bioactivity parameters of selected spirohydantoins",
doi = "10.1080/10826076.2020.1856137",
url = "conv_6265"
}
Tot, K., Lazić, A.,& Đaković-Sekulić, T..A comparative study of chromatographic lipophilicity and bioactivity parameters of selected spirohydantoins. in Journal of Liquid Chromatography & Related Technologies
Taylor & Francis Inc, Philadelphia..
https://doi.org/10.1080/10826076.2020.1856137
conv_6265
Tot K, Lazić A, Đaković-Sekulić T. A comparative study of chromatographic lipophilicity and bioactivity parameters of selected spirohydantoins. in Journal of Liquid Chromatography & Related Technologies..
doi:10.1080/10826076.2020.1856137
conv_6265 .
Tot, Kristina, Lazić, Anita, Đaković-Sekulić, Tatjana, "A comparative study of chromatographic lipophilicity and bioactivity parameters of selected spirohydantoins" in Journal of Liquid Chromatography & Related Technologies,
https://doi.org/10.1080/10826076.2020.1856137 .,
conv_6265 .

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