Supercomputing tasks in order to add a new dimension to the physiological and therapeutic utility of EVOO secoiridoids
New works relative to the relationship between COMT and the characteristic phenolics present in extra virgin olive oil (EVOO) have been supported by the UMH Supercomputing Cluster (Castleblack). It is the first paper published in which is collected computing work done in the cluster of the UMH.
Authors of this research selected the EVOO dihydroxy-phenol oleacein for a computational study of COMT-driven methylation using classic molecular docking/molecular dynamics simulations and hybrid quantum mechanical/ molecular mechanics, which were supported by in vitro activity studies using human COMT.
This study provides a theoretical determination of how EVOO dihydroxy-phenols can be metabolized via COMT. The ability of oleacein to inhibit COMT adds a new dimension to the physiological and therapeutic utility of EVOO secoiridoids.
The paper titled has been titled as «The extra virgin olive oil phenolic oleacein is a dual substrate-inhibitor of catechol-O-methyltransferase», and has been published at Food and Chemical Toxicology Journal (DOI https://doi.org/10.1016/j.fct.2019.03.049)
Reference: Cuyàs E, Verdura S, Lozano-Sánchez J, Viciano I, Llorach-Parés L, Nonell-Canals A, Bosch-Barrera J, Brunet J, Segura-Carretero A, Sanchez-Martinez M, Encinar JA, Menendez JA. The extra virgin olive oil phenolic oleacein is a dual substrate-inhibitor of catechol-O-methyltransferase. Food Chem Toxicol. 2019 Mar 29; 128:35-45. doi: https://doi.org/10.1016/j.fct.2019.03.049.