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- W4386223732 abstract "The behavior of four drugs from the family of nucleoside analog reverse-transcriptase inhibitors (zalcitabine, stavudine, didanosine, and apricitabine) in a membrane environment was traced using molecular dynamics simulations. The simulation models included bilayers and monolayers composed of POPC and POPG phospholipids. It was demonstrated that the drugs have a higher affinity towards POPG membranes than POPC membranes due to attractive long-range electrostatic interactions. The results obtained for monolayers were consistent with those obtained for bilayers. The drugs accumulated in the phospholipid polar headgroup region. Two adsorption modes were distinguished. They differed in the degree of penetration of the hydrophilic headgroup region. Hydrogen bonds between drug molecules and phospholipid heads were responsible for adsorption. It was shown that apricitabine penetrated the hydrophilic part of the POPC and POPG membranes more effectively than the other drugs. Van der Waals interactions between S atoms and lipids were responsible for this." @default.
- W4386223732 created "2023-08-29" @default.
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- W4386223732 creator A5091416151 @default.
- W4386223732 date "2023-08-27" @default.
- W4386223732 modified "2023-09-27" @default.
- W4386223732 title "Nucleoside Analog Reverse-Transcriptase Inhibitors in Membrane Environment: Molecular Dynamics Simulations" @default.
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- W4386223732 doi "https://doi.org/10.3390/molecules28176273" @default.
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- W4386223732 hasPublicationYear "2023" @default.
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