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.
Highlights
Herbal folk medicines in Asia, Africa, and South America have been used to treat infectious diseases (Stojanoski 1999; Petrovska 2012)
Artemisinin, which is an important bioactive component found in Artemisia annua leaves and flowers, is extracted from this plant and is the basis for the WHO-recommended anti-malaria combination therapies used in millions of adults and children each year with few, if any, side effects (Wong et al 2020)
The adsorption energy for these structures were defined as Eads = EAg − Art − EAg − EArt, where EAg − Art is the total energy of the drug molecule (Artemisinin/ Artemether/Artesunate) adsorbed on the Ag(111) surface, while EAg and EArt are the total energy of the Ag(111) slab and isolated drug molecule, respectively
Summary
Herbal folk medicines in Asia, Africa, and South America have been used to treat infectious diseases (Stojanoski 1999; Petrovska 2012). The Artemisia annua consisting of a group of plants known as wormwoods have been used for some medicinal purposes, including malaria, for centuries (Dalrymple 2013). Artemisinin, which is an important bioactive component found in Artemisia annua leaves and flowers, is extracted from this plant and is the basis for the WHO-recommended anti-malaria combination therapies used in millions of adults and children each year with few, if any, side effects (Wong et al 2020). Artesunate and Artemether are the two most significant Artemisinin derivatives and promising novel drugs to treat pulmonary fibrosis by inhibiting pro-fibrotic molecules associated with pulmonary fibrosis (Wang et al 2015; Suputtamongkol et al 2001).
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