PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE
The objective of this study was to predict the pharmacokinetic parameters of 5,6,7,8-tetrahydroquinoline-3-amine derivatives using the ADMET 2.0 web resource and compare them with 4-aminoquinoline and chloroquine. The tested substances exhibited favorable indicators of intestinal absorption, cleara...
Збережено в:
| Дата: | 2024 |
|---|---|
| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
V.I.Vernadsky Institute of General and Inorganic Chemistry
2024
|
| Онлайн доступ: | https://ucj.org.ua/index.php/journal/article/view/629 |
| Теги: |
Додати тег
Немає тегів, Будьте першим, хто поставить тег для цього запису!
|
| Назва журналу: | Ukrainian Chemistry Journal |
Репозитарії
Ukrainian Chemistry Journal| id |
oai:ojs2.1444248.nisspano.web.hosting-test.net:article-629 |
|---|---|
| record_format |
ojs |
| spelling |
oai:ojs2.1444248.nisspano.web.hosting-test.net:article-6292025-01-28T08:20:53Z PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE Varenichenko, Svetlana Farat, Oleg 5,6,7,8-tetrahydroquinoline-3-amine derivatives, electrophilic rearrangement, spiroimidazolidones, in silico, ADMET 2.0, SuperPred 3.0 The objective of this study was to predict the pharmacokinetic parameters of 5,6,7,8-tetrahydroquinoline-3-amine derivatives using the ADMET 2.0 web resource and compare them with 4-aminoquinoline and chloroquine. The tested substances exhibited favorable indicators of intestinal absorption, clearance, half-life, and liver damage, mutagenicity, and carcinogenicity. The derivatives of 5,6,7,8-tetrahydroquinolin-3-amine studied here have increased indicators of blood-brain barrier penetration. Therefore, they cannot be recommended for the production of drugs that act on the central nervous system. Based on the prediction results, the compounds with tert-butyl and tert-amyl substituents in the 7th position were found to be the most effective. The SuperPred 3.0 web resource was used to predict the molecular targets for binding of derivatives of 5,6,7,8-tetrahydroquinoline-3-amine. The aminoquinolines and chloroquine studied in this research have common binding targets, including tyrosyl-DNA-phosphodiesterase 1, DNA-(apurine or apyrimidine site) lyase, neuronal acetylcholine receptor alpha3/beta4, and cathepsin D. These predicted binding targets play important roles in regulating cell function. The derivatives of 5,6,7,8-tetrahydroquinoline-3-amines presented in this study are promising compounds for further pharmacological research due to their effective synthesis method and pharmacokinetic properties. V.I.Vernadsky Institute of General and Inorganic Chemistry 2024-02-26 Article Article Organic chemistry Органическая xимия Органічна xімія application/pdf https://ucj.org.ua/index.php/journal/article/view/629 10.33609/2708-129X.90.1.2024.15-25 Ukrainian Chemistry Journal; Vol 90 No 1 (2024): Ukrainian Chemistry Journal; 15-25 Украинский химический журнал; Том 90 № 1 (2024): Ukrainian Chemistry Journal; 15-25 Український хімічний журнал; Том 90 № 1 (2024): Ukrainian Chemistry Journal; 15-25 2708-129X 2708-1281 en https://ucj.org.ua/index.php/journal/article/view/629/315 |
| institution |
Ukrainian Chemistry Journal |
| baseUrl_str |
|
| datestamp_date |
2025-01-28T08:20:53Z |
| collection |
OJS |
| language |
English |
| topic_facet |
5,6,7,8-tetrahydroquinoline-3-amine derivatives electrophilic rearrangement spiroimidazolidones in silico ADMET 2.0 SuperPred 3.0 |
| format |
Article |
| author |
Varenichenko, Svetlana Farat, Oleg |
| spellingShingle |
Varenichenko, Svetlana Farat, Oleg PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE |
| author_facet |
Varenichenko, Svetlana Farat, Oleg |
| author_sort |
Varenichenko, Svetlana |
| title |
PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE |
| title_short |
PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE |
| title_full |
PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE |
| title_fullStr |
PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE |
| title_full_unstemmed |
PREDICTION OF BIOLOGICAL ACTIVITY OF AMINOQUINOLINE DERIVATIVES USING THE ADMET 2.0 WEB RESOURCE |
| title_sort |
prediction of biological activity of aminoquinoline derivatives using the admet 2.0 web resource |
| description |
The objective of this study was to predict the pharmacokinetic parameters of 5,6,7,8-tetrahydroquinoline-3-amine derivatives using the ADMET 2.0 web resource and compare them with 4-aminoquinoline and chloroquine. The tested substances exhibited favorable indicators of intestinal absorption, clearance, half-life, and liver damage, mutagenicity, and carcinogenicity. The derivatives of 5,6,7,8-tetrahydroquinolin-3-amine studied here have increased indicators of blood-brain barrier penetration. Therefore, they cannot be recommended for the production of drugs that act on the central nervous system. Based on the prediction results, the compounds with tert-butyl and tert-amyl substituents in the 7th position were found to be the most effective. The SuperPred 3.0 web resource was used to predict the molecular targets for binding of derivatives of 5,6,7,8-tetrahydroquinoline-3-amine. The aminoquinolines and chloroquine studied in this research have common binding targets, including tyrosyl-DNA-phosphodiesterase 1, DNA-(apurine or apyrimidine site) lyase, neuronal acetylcholine receptor alpha3/beta4, and cathepsin D. These predicted binding targets play important roles in regulating cell function. The derivatives of 5,6,7,8-tetrahydroquinoline-3-amines presented in this study are promising compounds for further pharmacological research due to their effective synthesis method and pharmacokinetic properties. |
| publisher |
V.I.Vernadsky Institute of General and Inorganic Chemistry |
| publishDate |
2024 |
| url |
https://ucj.org.ua/index.php/journal/article/view/629 |
| work_keys_str_mv |
AT varenichenkosvetlana predictionofbiologicalactivityofaminoquinolinederivativesusingtheadmet20webresource AT faratoleg predictionofbiologicalactivityofaminoquinolinederivativesusingtheadmet20webresource |
| first_indexed |
2025-09-24T17:43:55Z |
| last_indexed |
2025-09-24T17:43:55Z |
| _version_ |
1844168187328856064 |