Active Components of Essential Oils as Anti-Obesity Potential Drugs Investigated by in Silico Techniques.
In this study, for the first time, we have considered essential oils (EOs) as possible resources of carbonic anhydrase inhibitors (CAIs), in particular against the mitochondrial isoform VA that, actually, represents an innovative target for the obesity treatment. In silico structure-based virtual screening was performed in order to speed up the identification of promising antiobesity agents. The potential hit compounds were submitted to in vitro assays and experimental results, corroborated by molecular modeling studies, showed EOs components as a new class of CAIs with a competitive mechanism of action due to the zinc ion coordination within the active sites of these metallo-enzymes.
Dipartimento di Scienze della Salute, Università "Magna Græcia" di Catanzaro , Campus Universitario "S. Venuta", Viale Europa, Loc. Germaneto, 88100 Catanzaro, Italy.
Giosuè
G
Costa
Dipartimento di Scienze della Salute, Università "Magna Græcia" di Catanzaro , Campus Universitario "S. Venuta", Viale Europa, Loc. Germaneto, 88100 Catanzaro, Italy.
Maria Concetta
MC
Gidaro
Laboratorio di Chimica Bioinorganica, Polo Scientifico, Università degli Studi di Firenze , Via della Lastruccia 3, 50019 Sesto Fiorentino, Florence, Italy.
Daniela
D
Vullo
Laboratorio di Chimica Bioinorganica, Polo Scientifico, Università degli Studi di Firenze , Via della Lastruccia 3, 50019 Sesto Fiorentino, Florence, Italy.
Claudiu T
CT
Supuran
Dipartimento di Scienze della Salute, Università "Magna Græcia" di Catanzaro , Campus Universitario "S. Venuta", Viale Europa, Loc. Germaneto, 88100 Catanzaro, Italy.
Stefano
S
Alcaro
D019440:Anti-Obesity Agents / Q000737:chemistry*; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry*; D002256:Carbonic Anhydrases / Q000737:chemistry / Q000378:metabolism; D003198:Computer Simulation; D006801:Humans; D007700:Kinetics; D015394:Molecular Structure; D009765:Obesity / Q000188:drug therapy / Q000201:enzymology; D009822:Oils, Volatile / Q000737:chemistry*
D019440:Anti-Obesity Agents; D002257:Carbonic Anhydrase Inhibitors; D009822:Oils, Volatile; D002256:Carbonic Anhydrases
antiobesity; essential oils; human carbonic anhydrase; inhibition; virtual screening