Adsorption of Synthetic Cationic Polymers on Model Phospholipid Membranes: Insight from Atomic-Scale Molecular Dynamics Simulations

Андрей Алексеевич Гуртовенко, Андрей Юрьевич Кострицкий, Диана Александровна Кондинская, Alexey Nesterenko

Результат исследований: Научные публикации в периодических изданияхстатьярецензирование

26 Цитирования (Scopus)

Аннотация

Although synthetic cationic polymers represent a promising class of effective antibacterial agents, the molecular mechanisms behind their antimicrobial activity remain poorly understood. To this end, we employ atomic-scale molecular dynamics simulations to explore adsorption of several linear cationic polymers of different chemical structure and protonation (polyallylamine (PAA), polyethylenimine (PEI), polyvinylamine (PVA), and poly-l-lysine (PLL)) on model bacterial membranes (4:1 mixture of zwitterionic phosphatidylethanolamine (PE) and anionic phosphatidylglycerol (PG) lipids). Overall, our findings show that binding of polycations to the anionic membrane surface effectively neutralizes its charge, leading to the reorientation of water molecules close to the lipid/water interface and to the partial release of counterions to the water phase. In certain cases, one has even an overcharging of the membrane, which was shown to be a cooperative effect of polymer charges and lipid counterions. Protonated amine g
Язык оригиналаанглийский
Страницы (с-по)10402–10414
ЖурналLangmuir
Том32
Номер выпуска40
DOI
СостояниеОпубликовано - 2016

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