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Erschienen in: Journal of Nanoparticle Research 11/2020

01.11.2020 | Research paper

First principle study of silver nanoparticle interactions with antimalarial drugs extracted from Artemisia annua plant

verfasst von: Mahmood Akbari, Razieh Morad, Malik Maaza

Erschienen in: Journal of Nanoparticle Research | Ausgabe 11/2020

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Abstract

Silver nanoparticles have a great potential in a broad range of applications such as drug-delivery carriers because of their antiviral and antibacterial properties. In this study, the coating properties of silver nanoparticle (size range of 1.6 nm) with three common anti-malarial drugs, Artemisinin, Artemether, and Artesunate have been studied by using the quantum mechanical and classical atomistic molecular dynamics simulation in order to use as the drug delivery to treat malaria and COVID-19 diseases. The optimized structure, frequencies, charge distribution, and the electrostatic potential maps of the three drug molecules were simulated by using the density functional theory (DFT) at the B3LYP/6-311++g(d,p) level of theory. Then, molecular dynamics simulation was used to study the coating of AgNP with each of these drugs. The affinity of interaction was obtained as Artesunate > Artemether > Artemisinin which is in agreement with the DFT results on the adsorption of drugs on the Ag(111) slab.

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Metadaten
Titel
First principle study of silver nanoparticle interactions with antimalarial drugs extracted from Artemisia annua plant
verfasst von
Mahmood Akbari
Razieh Morad
Malik Maaza
Publikationsdatum
01.11.2020
Verlag
Springer Netherlands
Erschienen in
Journal of Nanoparticle Research / Ausgabe 11/2020
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI
https://doi.org/10.1007/s11051-020-05058-4

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