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A Combination of Pharmacophore and Docking-based Virtual Screening to Discover new Tyrosinase Inhibitors
- Publication Year :
- 2020
- Publisher :
- Wiley-VCH Verlag, 2020.
-
Abstract
- Melanogenesis controls the formation of melanin pigment whose overproduction is related to various hyperpigmentary disorders in humans. Tyrosinase is a type-3 copper enzyme involved in the rate limiting step of melanin synthesis, therefore its inhibition could represent an efficient way for the development of depigmenting agents. In this work, a combination of pharmacophore and docking-based studies has been employed to screen two in-house 3D compound databases containing about 2,000 molecules from natural and synthetic sources. As result we selected two "hit compounds" which proved to inhibit tyrosinase activity showing IC50 values in the micromolar range.
- Subjects :
- Docking studies
LigandScout
Pharmacophore model
Ty Inhibitors
Tyrosinase
Drug Evaluation, Preclinical
Docking studies, LigandScout, Pharmacophore model, Ty Inhibitors, Tyrosinase
01 natural sciences
03 medical and health sciences
Melanin synthesis
Piperidines
Structural Biology
Drug Discovery
Enzyme Inhibitors
Piperazine
030304 developmental biology
chemistry.chemical_classification
0303 health sciences
Virtual screening
Molecular Structure
Monophenol Monooxygenase
Organic Chemistry
0104 chemical sciences
Computer Science Applications
Molecular Docking Simulation
010404 medicinal & biomolecular chemistry
Enzyme
chemistry
Biochemistry
Docking (molecular)
Molecular Medicine
Pharmacophore
Agaricales
Melanin pigment
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....80522b9dd4c56a0f53dc02d691baeeb1