CPE-DB: An Open Database of Chemical Penetration Enhancers
The cutaneous delivery route currently accounts for almost 10% of all administered drugs and it is becoming more common. Chemical penetration enhancers (CPEs) increase the transport of drugs across skin layers by different mechanisms that depend on the chemical nature of the penetration enhancers. I...
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doaj-de8ddb45f24949888baa7286d2c08ff62021-01-08T00:00:33ZengMDPI AGPharmaceutics1999-49232021-01-0113666610.3390/pharmaceutics13010066CPE-DB: An Open Database of Chemical Penetration EnhancersEkaterina P. Vasyuchenko0Philipp S. Orekhov1Grigoriy A. Armeev2Marine E. Bozdaganyan3School of Biology, Lomonosov Moscow State University, 119234 Moscow, RussiaSchool of Biology, Lomonosov Moscow State University, 119234 Moscow, RussiaSchool of Biology, Lomonosov Moscow State University, 119234 Moscow, RussiaSchool of Biology, Lomonosov Moscow State University, 119234 Moscow, RussiaThe cutaneous delivery route currently accounts for almost 10% of all administered drugs and it is becoming more common. Chemical penetration enhancers (CPEs) increase the transport of drugs across skin layers by different mechanisms that depend on the chemical nature of the penetration enhancers. In our work, we created a chemical penetration enhancer database (CPE-DB) that is, to the best of our knowledge, the first CPE database. We collected information about known enhancers and their derivatives in a single database, and classified and characterized their molecular diversity in terms of scaffold content, key chemical moieties, molecular descriptors, etc. CPE-DB can be used for virtual screening and similarity search to identify new potent and safe enhancers, building quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) models, and other machine-learning (ML) applications for the prediction of biological activity.https://www.mdpi.com/1999-4923/13/1/66chemical penetration enhancersdatabasestratum corneumtransdermal drug deliveryskin penetration |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Ekaterina P. Vasyuchenko Philipp S. Orekhov Grigoriy A. Armeev Marine E. Bozdaganyan |
spellingShingle |
Ekaterina P. Vasyuchenko Philipp S. Orekhov Grigoriy A. Armeev Marine E. Bozdaganyan CPE-DB: An Open Database of Chemical Penetration Enhancers Pharmaceutics chemical penetration enhancers database stratum corneum transdermal drug delivery skin penetration |
author_facet |
Ekaterina P. Vasyuchenko Philipp S. Orekhov Grigoriy A. Armeev Marine E. Bozdaganyan |
author_sort |
Ekaterina P. Vasyuchenko |
title |
CPE-DB: An Open Database of Chemical Penetration Enhancers |
title_short |
CPE-DB: An Open Database of Chemical Penetration Enhancers |
title_full |
CPE-DB: An Open Database of Chemical Penetration Enhancers |
title_fullStr |
CPE-DB: An Open Database of Chemical Penetration Enhancers |
title_full_unstemmed |
CPE-DB: An Open Database of Chemical Penetration Enhancers |
title_sort |
cpe-db: an open database of chemical penetration enhancers |
publisher |
MDPI AG |
series |
Pharmaceutics |
issn |
1999-4923 |
publishDate |
2021-01-01 |
description |
The cutaneous delivery route currently accounts for almost 10% of all administered drugs and it is becoming more common. Chemical penetration enhancers (CPEs) increase the transport of drugs across skin layers by different mechanisms that depend on the chemical nature of the penetration enhancers. In our work, we created a chemical penetration enhancer database (CPE-DB) that is, to the best of our knowledge, the first CPE database. We collected information about known enhancers and their derivatives in a single database, and classified and characterized their molecular diversity in terms of scaffold content, key chemical moieties, molecular descriptors, etc. CPE-DB can be used for virtual screening and similarity search to identify new potent and safe enhancers, building quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) models, and other machine-learning (ML) applications for the prediction of biological activity. |
topic |
chemical penetration enhancers database stratum corneum transdermal drug delivery skin penetration |
url |
https://www.mdpi.com/1999-4923/13/1/66 |
work_keys_str_mv |
AT ekaterinapvasyuchenko cpedbanopendatabaseofchemicalpenetrationenhancers AT philippsorekhov cpedbanopendatabaseofchemicalpenetrationenhancers AT grigoriyaarmeev cpedbanopendatabaseofchemicalpenetrationenhancers AT marineebozdaganyan cpedbanopendatabaseofchemicalpenetrationenhancers |
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