Concentration effects of sumatriptan on the properties of model membranes by molecular dynamics simulations

Abstract

In this work, we report a molecular dynamics simulations study of protonated sumatriptan (pSMT) in a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline at the fluid lamellar phase. The simulations were carried out at three different drug/lipid stoichiometries, 1:75, 1:10 and 1:3, under NPT conditions. Our results show partition of pSMT between the lipid head-water interphase and water phase. The main interactions that stabilized the systems were hydrogen bonds, salt bridges and cation-π. Besides, pSMT molecules have no access to the hydrophobic region of the bilayer at the studied concentrations. From an atomistic point of view, this work could contribute to the discussion of drug-membrane interactions regarding the limitation of sumatriptan to cross the blood-brain barrier.

Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology

“…Preference of sumatriptan to interfaces had also been observed in atomistic simulations of sumatriptan in lipid bilayers. There, specific interactions with the lipid bilayers were identified including cation-, salt bridges and hydrogen bonds that anchored the drug to the lipid membrane and limited its diffusion through the membrane (Wood and Pickholz 2013). …”

Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study

“…However, for N pPLC = 104, the system presents higher fluctuations than the other cases. More details on the partition behavior could be provided by the free energies of partition between both phases, which are estimated by the equation 53,54 The ∆G i−w plot is depicted in Fig. 9(c).…”

Molecular Dynamics Simulations to Study Drug Delivery Systems

“…Within atomistic simulations it is possible to explore, for instance, the drug partition in the different bilayer regions and go deeper into the main interactions responsible for their localization [37]. The drug localization could be guided by specific interactions, such as hydrogen bond [36], cation-π (for aromatic molecules) [44], salt bridges [45,46], or entropic effects (hydrophobic drugs usually partitioned in the hydrophobic core [47].…”