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Lipophilicity assessement in drug discovery: Experimental and theoretical methods applied to xanthone derivatives
- Source :
- Journal of Chromatography B, Repositório Científico de Acesso Aberto de Portugal, Repositório Científico de Acesso Aberto de Portugal (RCAAP), instacron:RCAAP
- Publication Year :
- 2018
-
Abstract
- For the last several years, searching of new xanthone derivatives (XDs) with potential pharmacological activities has remained one of the main areas of interest of our group. The optimization of biological activity and drug-like properties of hits and leads is crucial at early stage of the drug discovery pipeline. Lipophilicity is one of the most important drug-like properties having a great impact in both pharmacokinetics and pharmacodynamics processes. In this work, we describe the lipophilicity of a small library of bioactive XDs, previously synthesized by our group, using different methods: computational, vortex-assisted liquid–liquid microextraction coupled with high-performance liquid chromatography (VALLME-HPLC), reversed-phase high-performance thin layer chromatography (RP-HPTLC), reversed-phase high-performance liquid chromatography (RP-HPLC), and biomembrane model by the partition between micelles and aqueous phase. The different results obtained by the used methods were compared and discussed. The methodologies and data gathered in this study will expand the investigation of lipophilicity of XDs, an important class of compounds in medicinal chemistry. © 2017 Elsevier This work was partially supported through national funds provided by FCT/MCTES − Foundation for Science and Technology from the Minister of Science, Technology and Higher Education (PIDDAC) and European Regional Development Fund (ERDF) through the COMPETE − Programa Operacional Factores de Competitividade (POFC) programme , under the Strategic Funding UID/Multi/04423/2013, the project PTDC/MAR-BIO/4694/2014 (reference POCI-01-0145-FEDER-016790; Project 3599–Promover a Produção Científica e Desenvolvimento Tecnológico e a Constituição de Redes Temáticas (3599-PPCDT)) in the framework of the programme PT2020 . José Soares thanks the financial support of National Funds from FCT (Fundação para a Ciência e a Tecnologia), FEDER under Program PT2020 (project 007265 −UID/QUI/50006/2013), and through the FCT PhD Programmes and by Programa Operacional Potencial Humano (POCH), specifically by the BiotechHealth Programme (Doctoral Programme on Cellular and Molecular Biotechnology Applied to Health Sciences), reference PD/00016/2012. José Soares thanks FCT and POPH (Programa Operacional Potencial Humano) for his PhD grant (SFRH/BD/98105/2013). Appendix A
- Subjects :
- Clinical Biochemistry
Thin layer chromatography
01 natural sciences
Biochemistry
Micelle
High-performance liquid chromatography
Bioactivity
Biomembrane models
Analytical Chemistry
vortex motion
Drug Discovery
RP-HPTLC
High performance thin layer chromatography
comparative study
Chromatography, High Pressure Liquid
Chromatography
Chromatography, Reverse-Phase
Drug discovery
Chemistry
octanol
reversed phase liquid chromatography
General Medicine
Reversed-phase chromatography
biomembrane
Thin-layer chromatography
3. Good health
Drug development
priority journal
Lipophilicity
reversed phase high performance liquid chromatography
Hydrophobic and Hydrophilic Interactions
high performance liquid chromatography
Xanthones
Liquid chromatography
biological activity
chemistry
Article
VALLME-HPLC
medicinal chemistry
high performance thin layer chromatography
micelle
liquid phase microextraction
physical chemistry
controlled study
procedures
xanthone derivative
010405 organic chemistry
010401 analytical chemistry
molecular library
Liquids
Cell Biology
clinical assessment
drug development
0104 chemical sciences
drug structure
Pharmacodynamics
RP-HPLC
chemical analysis
chemical phenomena
drug synthesis
aqueous solution
Subjects
Details
- ISSN :
- 15700232
- Database :
- OpenAIRE
- Journal :
- Journal of Chromatography B
- Accession number :
- edsair.doi.dedup.....bc19fb7f65934023037480493d3d48de
- Full Text :
- https://doi.org/10.1016/j.jchromb.2017.10.018