The procedure of current drug design strongly depends upon the knowledge of the structure and/or mode of action of drug targets (receptors, enzymes etc.) Modelling method
More than 20000 enzymes belong to the superfamily of cytochrome P450 enzymes, which play a prominent role in the metabolism of xenobiotics, and as such in the self-protecting mechanisms of living organisms. In man these enzymes are responsible for the metabolism of 90% of the drugs taken by man. However, in a few cases, compounds are bioactivated after P450-mediated metabolism, which can cause damage to the intracellular components e.g. to proteins or the DNA. This aspect is frequently exploited in the case of antitumor agents. In the first part of the doctoral work the candidate will investigate the P450 enzyme-mediated metabolism and bioactivation of cyclophophamides, which are currently in use for the treatment of cancer using quantum mechanical and combined quantum mechanics molecular mechanics calculations and molecular dynamics simulations. In the second part of the doctoral work the candidate will study the mode of action of the produced bioactivated drugs: he/she will investigate how DNA reacts with the drug, and how this leads to DNA damage. The obtained information will also shed light on the mode of action of other antitumor agents.
felvehető hallgatók száma: 1
Jelentkezési határidő: 2018-05-22
2024. IV. 17. ODT ülés Az ODT következő ülésére 2024. június 14-én, pénteken 10.00 órakor kerül sor a Semmelweis Egyetem Szenátusi termében (Bp. Üllői út 26. I. emelet).
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