Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	In silico studies reveal the mechanisms behind the antioxidant and anti-inflammatory activities of hydroxytyrosol
Δημιουργός/Συγγραφέας:	Semidalas C. Semidalas E. Matsoukas M.T. Nixarlidis C. [EL] Ζουμπουλάκης, Παναγιώτης[EN] Zoumpoulakis, Panagiotis
Εκδότης:	Birkhauser Boston
Ημερομηνία:	2016
Γλώσσα:	Αγγλικά
ISSN:	1054-2523
DOI:	10.1007/s00044-016-1689-5
Περίληψη:	Hydroxytyrosol is one of the most important phytochemical constituents of olive oil and possesses a very interesting pharmacological profile ranging from antioxidant, antimicrobial, and anti-inflammatory to low density lipoproteins oxidation inhibition. The present study aims to shed light on the mechanisms behind the antioxidant and the anti-inflammatory activities of hydroxytyrosol. Towards the first aim, quantum mechanical calculations of several properties including bond dissociation energy, proton dissociation enthalpy, adiabatic ionization potential, proton affinity, and electron transfer enthalpy has been performed in vacuum and water environments in order to propose an antioxidant activity mechanism. Results support the hydrogen atom transfer mechanism as the most prevalent in gas phase, while in aqueous environment SPLET mechanism can explain the antioxidant mechanism of hydroxytyrosol. Towards the second aim, the potential of hydroxytyrosol to act as cyclooxygenase and lipoxygenase inhibitor against inflammation was examined through molecular docking studies. Cyclooxygenase is an enzyme, responsible for formation of prostanoids and its inhibition can provide relief from the symptoms of inflammation and pain. Lipoxygenases are a family of iron-containing enzymes involved in the metabolism of eicosanoids and their role in the regulation of pro-inflammatory responses has been well documented. Results indicate the binding mode in which hydroxytyrosol may exert its activity through lipoxygenase enzyme. Moreover, hydroxytyrosol can act as a core structure for bio-inspired inhibitors and may provide information for the design of dual cyclooxygenase/lipoxygenase inhibitors against inflammation.
Τίτλος πηγής δημοσίευσης:	Medicinal Chemistry Research
Τόμος/Κεφάλαιο:	25
Τεύχος:	11
Σελίδες:	2498-2511
Θεματική Κατηγορία:	[EL] Φαρμακευτική χημεία[EN] Pharmaceutical chemistry
Λέξεις-Κλειδιά:	Ab initio Anti-inflammatory Antioxidant Docking HAT Hydroxytyrosol SPLET
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2016, Springer Science+Business Media New York.
Σημειώσεις:	European Commission, EC; European Social Fund, ESF. This research has been co-financed by the European Union (European Social Fund—ESF) and Greek national funds through the Operational Program “Education and Lifelong Learning” of the National Strategic Reference Framework (NSRF)—Research Funding Program: ARCHIMEDES III. Investing in knowledge society through the European Social Fund.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο