First principle study of silver nanoparticle 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 (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.

Recent Advances on Nanomaterials to COVID‐19 Management: A Systematic Review on Antiviral/Virucidal Agents and Mechanisms of SARS‐CoV‐2 Inhibition/Inactivation

“…[45] We collected data from several nanostructures' types studied against the coronavirus cited above as nanotubes, nanorods, nanoparticles, nanostars, nanowires, nanocrystals, nanosheets, nanogels, nanospheres, nanocapsules, nanoclusters, and nanostructured lipid carriers (NLCs). Of these, were identified the following nanotechnology-based approaches: bioconjugated carboxyl quantum dots (QDs); [74] silver nanomaterials; [58,60,69,80,96,97] synthetic virus-like particles (sVLPs); [77] gold nanoparticles; [59,77] biopolymeric/biodegradable polymeric nanoparticles and hydrogels (e.g., chitosan, collagen, poly(ethylene glycol) (PEG), poly lactic-co-glycolic acid (PLGA), and poly(hydroxyethyl) methacrylate); [61,62,63,79,[85][86][87]91,93] carbon quantum dots (CQDs) [71] and cationic carbon dots based on curcumin (CCM-CDs); [68] glutathione(GSH)-capped silver-sulfide nanoclusters (GSHcapped Ag 2 S NCs); [64] gold nanorod-based heptad repeat 1 (HR1) peptide; [72] antigen and adjuvant-loaded hollow polymeric nanoparticles; [73] bovine serum albumin (BSA)-coated tellurium nanoparticles (Te/BSA NPs) with a unique triangular star shape (Te/BSA nanostars); [65] GSH-modified zinc-sulfide nanoparticles (ZnS NPs); [66] glycyrrhizic-acid-based carbon dots (Gly-CDs); [67] multi-walled carbon nanotubes (MWCNTs) with target functions; [83] metal-decorated single-wall carbon nanotubes (SWCNTs); [100] NLCs; [88] graphene oxide; [60,82,92] iron oxide nanoparticles (IONPs), [75] functionalized graphene sheets;…”

“…[93] The synergistic potential between antimalarial drugs as Artemisinin, Artemether, and Artesunate-natural sesquiterpene lactones from wormwood plant (Artemisia annua)-coated with antiviral AgNPs was optimized in a structure by molecular dynamics and suggested to improve the permeability and time retention of these drugs enhancing the therapeutic action against malaria and COVID-19. [80] Related to the mechanism of action, the green tea polyphenols, as epicatechin gallates, were reported as a potent antiviral entry inhibitor capable of blocking the host's binding of glycoprotein CD4 cell with glycoprotein gp120 of HIV-1 and hence, preventing the viral infection. [113] The antiviral activity of green tea catechins was suggested in previous studies against other enveloped viruses.…”

“…[76,91] Density functional theory (DFT) calculations predicted the highest affinity of antimalarial drugs to interact with AgNPs surfaces in the order Artesunate > Artemisinin > Artemether, due to the more negative charges on O 6 atom of Artesunate, O 5 atom of Artemisinin, and O 3 atom of Artemether. [80]…”

Biomaterials With Enhanced Biological Functions for Medical Applications

“…A group of researchers used drug for malaria like Artemisinin (a component extracted from the leaves and flowers of Sweet Wormwood) and its derivates Artemether and Artesunate. They use the density functional theory (DFT) and simulation of molecular dynamics suggesting based on the results obtained that SNPs with low toxicity and antiviral activity can be used as a carrier of drugs against malaria and new strains in Covid-19 [135].…”

Artemisia annua Growing Wild in Romania—A Metabolite Profile Approach to Target a Drug Delivery System Based on Magnetite Nanoparticles

“…However, the possibility of an immune response is the main drawback of these nanoparticles. Therefore, the design of new drug delivery systems based on magnetic/superparamagnetic nanoparticles for use as early detection methods and in the diagnosis, prognosis and monitoring of the evolution of the cancer treatment is required given the social impact of these diseases [25,[43][44][45][46][47][48][49].…”