A Combination of Pharmacophore and Docking‐based Virtual Screening to Discover new Tyrosinase Inhibitors
Copyright policy )A Combination of Pharmacophore and Docking‐based Virtual Screening to Discover new Tyrosinase Inhibitors
AbstractMelanogenesis 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.
- Sapienza University of Rome Italy
- University of Messina Italy
- University of Turin Italy
- University of Vienna Austria
Docking studies.; LigandScout; Pharmacophore model; Ty Inhibitors; Tyrosinase, Drug Evaluation, Preclinical, Docking studies, LigandScout, Pharmacophore model, Ty Inhibitors, Tyrosinase, 301207 Pharmazeutische Chemie, LigandScout, STRAIGHTFORWARD ACCESS, Docking studies., Piperidines, Drug Discovery, LEAVES, Docking studies, Enzyme Inhibitors, AGENTS, Piperazine, Molecular Structure, DERIVATIVES, Monophenol Monooxygenase, Docking studies; LigandScout; Pharmacophore model; Ty Inhibitors; Tyrosinase, ISOCYANATES, LITHIUM CARBENOIDS, Molecular Docking Simulation, CHEMOSELECTIVE ADDITION, EFFICIENT SYNTHESIS, HALOMETHYLLITHIUMS, Pharmacophore model, HOMOLOGATION, Tyrosinase, Agaricales, 301207 Pharmaceutical chemistry, Ty Inhibitors
Docking studies.; LigandScout; Pharmacophore model; Ty Inhibitors; Tyrosinase, Drug Evaluation, Preclinical, Docking studies, LigandScout, Pharmacophore model, Ty Inhibitors, Tyrosinase, 301207 Pharmazeutische Chemie, LigandScout, STRAIGHTFORWARD ACCESS, Docking studies., Piperidines, Drug Discovery, LEAVES, Docking studies, Enzyme Inhibitors, AGENTS, Piperazine, Molecular Structure, DERIVATIVES, Monophenol Monooxygenase, Docking studies; LigandScout; Pharmacophore model; Ty Inhibitors; Tyrosinase, ISOCYANATES, LITHIUM CARBENOIDS, Molecular Docking Simulation, CHEMOSELECTIVE ADDITION, EFFICIENT SYNTHESIS, HALOMETHYLLITHIUMS, Pharmacophore model, HOMOLOGATION, Tyrosinase, Agaricales, 301207 Pharmaceutical chemistry, Ty Inhibitors
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