First Principle Study of Silver Nanoparticles Interactions with Antimalarial Drugs Extracted from Artemisia Annua Plant

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 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 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.