Combination of Gemcitabine with Cell-Penetrating Peptides: A Pharmacokinetic Approach Using in Silico Tools
| Autor: | Rui A. S. Lapa, Abigail Ferreira, Nuno Vale |
|---|---|
| Přispěvatelé: | Instituto de Investigação e Inovação em Saúde |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Quantitative structure–activity relationship
Chemical descriptors Antineoplastic Agents / chemistry Cell-Penetrating Peptides / pharmacology In silico Cell lcsh:QR1-502 Antineoplastic Agents / pharmacology Antineoplastic Agents Cell-Penetrating Peptides Pharmacology 030226 pharmacology & pharmacy Biochemistry Deoxycytidine lcsh:Microbiology Article Cell Line 03 medical and health sciences 0302 clinical medicine Pharmacokinetics Pancreatic cancer Cell Line Tumor polycyclic compounds medicine Humans z-scale Computer Simulation Molecular Biology Deoxycytidine / pharmacology 030304 developmental biology 0303 health sciences Chemistry gemcitabine cell-penetrating peptides (CPP) medicine.disease Gemcitabine GastroPlus™ body regions First line treatment Deoxycytidine / chemistry Kinetics medicine.anatomical_structure Deoxycytidine / analogs & derivatives in silico Cell-Penetrating Peptides / chemistry pharmacokinetics psychological phenomena and processes medicine.drug |
| Zdroj: | Biomolecules Volume 9 Issue 11 Biomolecules, Vol 9, Iss 11, p 693 (2019) |
| ISSN: | 2218-273X |
| Popis: | Gemcitabine is an anticancer drug used to treat a wide range of solid tumors and is a first line treatment for pancreatic cancer. Our group has previously developed novel conjugates of gemcitabine with cell-penetrating peptides (CPP), and here we report some preliminary data regarding the pharmacokinetics of gemcitabine, two gemcitabine-CPP conjugates and respective CPP gathered from GastroPlus&trade and analyze these results considering our previous evaluation of gemcitabine release and conjugates&rsquo bioactivity. Additionally, seeking to shed some light on the relation between the penetration ability of CPP and their physicochemical properties, chemical descriptors for the 20 natural amino acids were calculated, a new principal property scale (z-scale) was created and CPP prediction models were developed, establishing quantitative structure-activity relationships (QSAR). The z-scores of the peptides conjugated with gemcitabine are presented and analyzed with the aforementioned data. |
| Databáze: | OpenAIRE |
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