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Can the Docking Experiments Select the Optimum Natural Bio-macromolecule for Doxorubicin Delivery?

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Abstract

The effective entrapment of drugs into nanoparticles is one of the most important features during nanoparticles preparation. The percentage loaded drug into the nanoparticles determines the amount of drug that will reach the site of action and affects the drug release rate. However, wet experiments for the preparation and characterization of nanoparticles consume a lot of time and effort, which should be reduced. The current study investigates the possibility of using molecular dynamics and docking experiments for picking a suitable natural bio-macromolecule for loading doxorubicin into nanoparticles. The docking results of doxorubicin on three bio-macromolecules, namely albumin, hyaluronic acid and surfactin were compared to the loading data obtained from literature. The results revealed that doxorubicin-loading rank gathered from literature correlates well with the obtained docking binding energies. In conclusion, docking experiment provides an excellent tool for selecting an optimum carrier for drug loading.

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Authors and Affiliations

  1. Department of Pharmaceutics and Industrial Pharmacy, Faculty of Pharmacy, Ain Shams University, African Union Organization Street, Abbassia, 11566, Cairo, Egypt

    Heba A. Gad & Rania M. Hathout

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  1. Heba A. Gad
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  2. Rania M. Hathout
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Correspondence to Rania M. Hathout.

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Gad, H.A., Hathout, R.M. Can the Docking Experiments Select the Optimum Natural Bio-macromolecule for Doxorubicin Delivery?. J Clust Sci 32, 1747–1751 (2021). https://doi.org/10.1007/s10876-020-01910-8

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  • DOI: https://doi.org/10.1007/s10876-020-01910-8

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