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Repositioning of Quinazolinedione-Based Compounds on Soluble Epoxide Hydrolase (sEH) through 3D Structure-Based Pharmacophore Model-Driven Investigation
- Source :
- Molecules; Volume 27; Issue 12; Pages: 3866
- Publication Year :
- 2022
-
Abstract
- The development of new bioactive compounds represents one of the main purposes of the drug discovery process. Various tools can be employed to identify new drug candidates against pharmacologically relevant biological targets, and the search for new approaches and methodologies often represents a critical issue. In this context, in silico drug repositioning procedures are required even more in order to re-evaluate compounds that already showed poor biological results against a specific biological target. 3D structure-based pharmacophoric models, usually built for specific targets to accelerate the identification of new promising compounds, can be employed for drug repositioning campaigns as well. In this work, an in-house library of 190 synthesized compounds was re-evaluated using a 3D structure-based pharmacophoric model developed on soluble epoxide hydrolase (sEH). Among the analyzed compounds, a small set of quinazolinedione-based molecules, originally selected from a virtual combinatorial library and showing poor results when preliminarily investigated against heat shock protein 90 (Hsp90), was successfully repositioned against sEH, accounting the related built 3D structure-based pharmacophoric model. The promising results here obtained highlight the reliability of this computational workflow for accelerating the drug discovery/repositioning processes.
- Subjects :
- Epoxide Hydrolases
Receptors, Drug
Organic Chemistry
Drug Repositioning
Pharmaceutical Science
Reproducibility of Results
soluble epoxide hydrolase
anti-inflammatory agents
Analytical Chemistry
drug discovery
drug repositioning
computational techniques
chemical synthesis
Solubility
Chemistry (miscellaneous)
Enzyme Inhibitors
Quinazolinones
Receptors
Molecular Medicine
Physical and Theoretical Chemistry
Drug
Subjects
Details
- ISSN :
- 14203049
- Volume :
- 27
- Issue :
- 12
- Database :
- OpenAIRE
- Journal :
- Molecules (Basel, Switzerland)
- Accession number :
- edsair.doi.dedup.....a81f7d01e576e5e6a65e665bc4e7cfe7