Abstract
According to their antiviral and antibacterial capabilities, silver nanoparticles hold great promise in a wide variety of applications, including drug delivery carriers. The coating properties of silver nanoparticles (various sizes ranging from 1 to 5 nm) with the most commonly used anti-malarial drug, artemisinin, were investigated in this study using quantum mechanical and classical atomistic molecular dynamics simulations in order to determine their suitability for use as drug delivery in the treatment of malaria and COVID-19 diseases. Density functional theory (DFT) at the B3LYP/6-311++g(d,p) level of theory was used to simulate the optimal structure, frequency, charge distribution, and electrostatic potential maps of artemisinin. The adsorption of drugs on the Ag nanoparticle (55 silver atoms) was investigated using DFT simulations. Then, using molecular dynamics simulations, the coating of AgNPs (various sizes) with drug molecules was investigated. The influence of AgNPs’ size and composition on the coating with artemisinin was determined in order to identify the most suitable candidate for drug delivery. This type of modeling may aid experimental groups in developing effective and safe therapies.
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