Erratum to ‘Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer’ [Chem. Phys. Lett. 463 (2008) 178]

Erdtman, Edvin; Santos, Daniel J. V. A. dos; Löfgren, Lennart; Eriksson, Leif A.

doi:10.1016/j.cplett.2009.02.005

Cited by 7 publications

(21 citation statements)

References 3 publications

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“…previously [13,14]. In this context, it should be mentioned that the production runs for 5ALA and Me-5ALA were 20 ns, as compared to 40 ns for the 5ALA oxime derivatives.…”

Section: Resultsmentioning

confidence: 95%

“…The same methodology as previously applied in studies of potential drug compounds in membranes was used [13,14,[17][18][19]. The GROMACS program (version 4.0) [20] was used throughout the study, together with the united atom GROMACS force field.…”

Section: Methodsmentioning

confidence: 99%

“…These three molecules Fig. 2 Snapshots from the simulations of (left) 5ALA [13,14], and (right) HH in the DPPC membranes have their maximum densities closer to the bilayer center than the other derivatives included in the study. Me-5ALA has a wider density profile than 5ALA and the 5ALA oxime derivatives, which indicates that Me-5ALA moves both closer to the interface between the lipids and water, and closer to the center of the bilayer during the simulation.…”

Section: Densitymentioning

confidence: 99%

“…For the RDFs between polar hydrogens on the 5ALA derivatives and oxygen atoms in water, HM clearly displays the highest probability for a hydrogen bond, followed by MH. HM and MH comprise three polar hydrogen atoms Radial distribution functions between a oxygen atoms on 5ALA, [13,14] Me-5ALA [13,14], and the 5ALA oxime derivatives, and hydrogen atoms in the surrounding water; b polar hydrogen atoms on 5ALA [13,14] and its derivatives and oxygen atoms in the surrounding water each that can form hydrogen bonds with oxygen atoms in water. Surprisingly, HH that has four polar hydrogen atoms displays the lowest radial distribution function for a hydrogen bond.…”

Section: Radial Distribution Functionsmentioning

confidence: 99%

“…The permeability of neutral and zwitterionic 5ALA along with its methyl-(Me-5ALA), ethyl-, and hexyl esters has recently been studied in a dipalmitoylphosphatidylcholine (DPPC) lipid membrane model using molecular dynamics (MD) simulations [13,14]. All 5ALA derivatives were found to accumulate inside the polar head group region of the bilayer.…”

Section: Introductionmentioning

confidence: 99%

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Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes

2016

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“…previously [13,14]. In this context, it should be mentioned that the production runs for 5ALA and Me-5ALA were 20 ns, as compared to 40 ns for the 5ALA oxime derivatives.…”

Section: Resultsmentioning

confidence: 95%

Section: Methodsmentioning

confidence: 99%

Section: Densitymentioning

confidence: 99%

Section: Radial Distribution Functionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes

2016

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Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations

Lopes

Jakobtorweihen

Nunes

et al. 2017

Progress in Lipid Research

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The Influence of Cholesterol on the Properties and Permeability of Hypericin Derivatives in Lipid Membranes

Eriksson

2011

J. Chem. Theory Comput.

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The promising photosensitizing properties of hypericin, a natural quinine substituted with hydroxyl and alkyl groups, have led to the proposal that it can be utilized in photodynamic therapy. Neither the detailed mechanism behind the powerful action of hypericin, arising as a result of light excitation, nor the intracellular localization and transportation of the molecule is yet fully understood. The behavior of hypericin derivatives in a pure dipalmitoylphosphatidylcholine (DPPC) lipid membrane has recently been studied theoretically by means of molecular dynamics simulations. Natural membranes however contain many important constituents-cholesterol being one of the most essential-that influence the function and structure of the membrane, and thereby also the behavior of drug molecules therein. In the present study, we investigated hypericin and its brominated derivatives in membranes containing 9 and 25 mol % cholesterol. The results show that the presence of cholesterol in the membrane affects the permeability of the hypericin molecules and does so differently for the various molecules in the two membranes. Hypericin containing one bromine was found to exhibit the lowest free energy profile for the transport process into the lipids, and also the highest permeability coefficients, indicating that this molecule displays the fastest and easiest diffusion in the membranes. All three molecules were found to accumulate most preferably close to the polar headgroup region in both membranes.

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Erratum to ‘Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer’ [Chem. Phys. Lett. 463 (2008) 178]

Cited by 7 publications

References 3 publications

Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes

Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes

Shedding light on the puzzle of drug-membrane interactions: Experimental techniques and molecular dynamics simulations

The Influence of Cholesterol on the Properties and Permeability of Hypericin Derivatives in Lipid Membranes

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