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Study of interaction between PEG carrier and three relevant drug molecules : piroxicam, paclitaxel, and hematoporphyrin

Study of interaction between PEG carrier and three ...

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dc.contributor.author Li, Yen-Chin pl
dc.contributor.author Rissanen, Sami pl
dc.contributor.author Stępniewski, Michał pl
dc.contributor.author Cramariuc, Oana pl
dc.contributor.author Róg, Tomasz pl
dc.contributor.author Mirza, Sabir pl
dc.contributor.author Xhaard, Henri pl
dc.contributor.author Wytrwał, Magdalena [USOS960] pl
dc.contributor.author Kępczyński, Mariusz [SAP11015411] pl
dc.contributor.author Bunker, Alex pl
dc.date.accessioned 2015-09-02T15:18:28Z
dc.date.available 2015-09-02T15:18:28Z
dc.date.issued 2012 pl
dc.identifier.issn 1520-6106 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/15302
dc.language eng pl
dc.title Study of interaction between PEG carrier and three relevant drug molecules : piroxicam, paclitaxel, and hematoporphyrin pl
dc.type JournalArticle pl
dc.description.physical 7334-7341 pl
dc.abstract.en Molecular dynamics simulation has been used to study the speci fi c interactions between poly(ethylene glycol) (PEG) and three drug molecules for which PEG is used to aid delivery: paclitaxel and piroxicam, where PEG is a carrier agent, and hematoporphyrin, where PEG is covalently attached to form a “ stealth shield ” . Simulating at physiological salt concentration, we found no evidence of any speci fi c interaction between paclitaxel or piroxicam with PEG, but found a strong interaction for the case of hematoporphyrin. This interaction is lipophilic in nature, between the nonpolar (CH 2 ) 2 groups of the PEG and the porphin ring of the hematoporphyrin. This interaction was found to be strong enough that the PEG aggregated to the hematoporphyrin, independent of whether or not it was covalently bound. Interestingly, when the simulation was repeated in absence of salt we found evidence of this interaction being weakened. This led us to hypothesize a previously unforeseen mechanism: interaction with salt cations cause the PEG to coil around the salt ions, each ion binding to many PEG oxygens, increasing the exposure of the nonpolar ethylene groups, thus increasing the e ff ective hydrophobicity of PEG. The Hydrophobic ethylene groups of the PEG chains adhere strongly to the hydrophobic porphin ring. Experiments involving absorption spectra measurements were conducted, and these results also indicated that presence of salt at physiological level increases the e ff ective attractive interaction between PEG and hematoporphyrin. Taken together, our results demonstrate that while PEG, due to its solubility in both polar and nonpolar solvents, may act as a dissolution aid for paclitaxel and piroxicam, of the three drug molecules studied it will only have a protective role for the case of the hematoporphyrin. pl
dc.description.volume 116 pl
dc.description.number 24 pl
dc.description.points 35 pl
dc.identifier.doi 10.1021/jp300301z pl
dc.identifier.eissn 1520-5207 pl
dc.title.journal The Journal of Physical Chemistry. B pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Fizycznej i Elektrochemii pl
dc.subtype Article pl
dc.rights.original bez licencji pl
dc.pbn.affiliation USOS960:UJ.WCh; pl
.pointsMNiSW [2012 A]: 35


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