INTERACTIONS BETWEEN TRIPTANS AND MODEL LIPID BILAYERS REVEALED BY MOLECULAR DYNAMICS SIMULATIONS, IRENE WOOD, MÓNICA PICKHOLZ

I.WOOD; M. PICKHOLZ

Angra dos Reis

Simposio; 17º SIMPÓSIO BRASILEIRO DE QUÍMICA TEÓRICA (SBQT); 2013

SBQT

Triptan is a family of drugs used for the migraine treatment. They were designed based on the serotonin structure (5-HT). Today, there are seven drugs belonging to the triptan family on the market (1), which differ in their pharmacokinetics, side effects spectrum and physicochemical properties such as lipophilicity. They act as receptor subtypes 5- HT1B/1D/1F agonists (2). The action mechanism of triptans is, until today, under discussion. It was hypothesized that the penetration of triptan in the central nervous system (CNS) through the blood-brain barrier (BBB), could be associated both with the pharmacological efficacy and safety (3). In the present work we investigated, by molecular dynamics simulations, two different triptans - sumatriptan (SUM) and naratriptan (NAR) ? in a model lipid bilayer of 1?palmitoyl?2?oleoyl-phosphatidylcholine (POPC). We aimed to elucidate, at molecular level, partition and preferential orientations of these molecules in the bilayer, and the main interactions responsible for such behavior.