Janez Mavri is a member of the Editorial Board of the journal Acta Chimica Slovenica. In 2011 he co-edited a special number devoted to acad. prof. Dušan Hadži at the occasion of his 90th anniversary.
C.05 Editorial board of a national magazine
COBISS.SI-ID: 14086149Members of the research program group cooperate with the research group of the Laboratory of Chemometrics at the National Institute of Chemistry. The results of this cooperation resolving the question of fluoroquinolones activity were presented at the chemometry conference in Budapest.
B.04 Guest lecture
COBISS.SI-ID: 4797466In this contribution progress in recent mainly computational studies of proton transfer processes in the systems of biological interest will be presented. We modeled the nature of monoprotonated histamine hydration by using Car-Parrinello molecular dynamics. We studied vibrational spectrum associated with the NH stretching of the ring NH and amino group. The proton potential snapshots were extracted from the trajectory. We carefully monitored the effect of the proton potential shape on the donor acceptor distance. The vibrational Schrödinger equation for the snapshots was solved numerically and the (N-H) envelope was calculated as a superposition of the 0 to 1 transitions. The effects of deuteration were considered. The calculated spectra are in very good agreement with the experiment. The results will be discussed in the context of altered protonation states, pKa values and histamine transport. Monoamine oxidase MAO is a flavoenzyme responsible for metabolism of important biogenic amines norepinephrine, serotonin and dopamine. Two isozymic forms are present, MAO A and MAO B. Irreversible inhibition of MAO B by rasagiline an selegiline is in clinical use for treatment of Parkinson disease. For bond formation associated with irreversible inhibition we assumed acetylinidic mechanism. Proton/hydrogen transfer seems to be essential step of this class of reactions and is reflected in high H/D kinetic isotope effects. Preliminary computational results of MAO B inhibition and MAO catalyzed metabolism of biogenic amines will be presented. For the latter reaction the impact of tunneling will be critically examined. Nuclear quantum effects in enzymatic reactions and in particular the effect of the donor acceptor distance on the rate constant will be critically discussed.
B.04 Guest lecture
COBISS.SI-ID: 4726554