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Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier

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Abstract

Nanoemulsions are used as drug delivery carriers for different types of systems. Nanoemulsions can enhance solubilization property of poorly water-soluble drugs and increase the drug loading. In this study, we used a nanoemulsion composed of benzalkonium chloride as surfactant, cyclohexane as oil phase, and ethanol as co-surfactant in water, to load small interfering RNA (siRNA) molecule. The system was investigated by three coarse-grained molecular dynamics simulations. The results showed that siRNA attached to benzalkonium chloride on the surface of the nanoemulsion and the oil beads were located in the hydrophobic core of the nanoemulsion, which made its size larger. The ethanol beads distributed throughout the system and did not enter to the hydrophilic shell of the nanoemulsion. The nanoemulsion structure was a compact prolate ellipsoid shape, before and after carrying the siRNA. The average value of radius of gyration of the nanoemulsion was 1.68 nm before and after joining siRNA and the average value of physical radius was 2.17 nm.

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Funding

This work was supported by Tehran University of Medical Sciences grant number 95-02-181-32474.

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Authors and Affiliations

  1. Medicinal and Natural Products Chemistry Research Center, Shiraz University of Medical Sciences, Shiraz, Iran

    Somayeh Pirhadi

  2. Natural Products and Medicinal Plants Research Center, North Khorasan University of Medical Sciences, Bojnurd, Iran

    Amir Amani

  3. Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences, Tehran, Iran

    Amir Amani

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  1. Somayeh Pirhadi
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  2. Amir Amani
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Correspondence to Amir Amani.

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Pirhadi, S., Amani, A. Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier. J Mol Model 26, 215 (2020). https://doi.org/10.1007/s00894-020-04471-9

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