First principle study of silver nanoparticle interactions with antimalarial drugs extracted from Artemisia annua plant
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RESEARCH PAPER
First principle study of silver nanoparticle interactions with antimalarial drugs extracted from Artemisia annua plant Mahmood Akbari
&
Razieh Morad & Malik Maaza
Received: 4 August 2020 / Accepted: 19 October 2020 # Springer Nature B.V. 2020
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
This article is part of the topical collection: Nanotechnology Convergence in Africa Guest Editors: Mamadou Diallo, Abdessattar Abdelkefi, and Bhekie Mamba M. Akbari (*) : R. Morad : M. Maaza UNESCO-UNISA Africa Chair in Nanoscience & Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa e-mail: [email protected] M. Akbari : R. Morad : M. Maaza Nanoscience African Network (NANOAFNET), Material Research Division, iThemba LABS-National Research Foundation, Somerset West 7129, South Africa
> Artemisinin which is in agreement with the DFT results on the adsorption of drugs on the Ag(111) slab. Keywords Silver nanoparticle . Artemisia annua plant . Artemisinin . Artemether . Artesunate . Density functional theory . Molecular dynamics simulations . Drug delivery
Introduction For millennia, herbal folk medicines in Asia, Africa, and South America have been used to treat infectious diseases (Stojanoski 1999; Petrovska 2012). Amongst them, 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). Artemisinin and its derivatives exhibit significant properties such as a highantioxidant activity (due to its high phenolic content) (Ferreira et al. 2010) and
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