Investigation of the solvent effect, molecular structure, electronic properties and adsorption mechanism of Tegafur anticancer drug on Graphene nanosheet surface as drug delivery system by molecular dynamics simulation and density functional approach

2017 ◽  
Vol 88 (3-4) ◽  
pp. 159-169 ◽  
Author(s):  
Mahnaz Shahabi ◽  
Heidar Raissi
Keyword(s):  
Molecular Structure ◽  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvent Effect ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Functional Approach ◽  
Dynamics Simulation ◽  
Graphene Nanosheet

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

2020 ◽  
Author(s):  
Mahmood Akbari ◽  
Razieh Morad ◽  
Malik Maaza
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Silver Nanoparticles ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Artemisia Annua ◽  
Antibacterial Properties ◽  
Dynamics Simulation ◽  
Drug Molecules ◽  
The Density Functional Theory

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.

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