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Theoretical prediction of delivery and adsorption of various anticancer drugs into pristine and metal-doped graphene nanosheet
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In this article, the authors used pristine GNS and metal-doped GNS as a carrier to the (5-FU, 6-MP, GB, and CP) anticancer drugs.About:
This article is published in Chinese Journal of Physics.The article was published on 2020-12-01. It has received 19 citations till now.read more
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A Review on Recent Advancements of Graphene and Graphene-Related Materials in Biological Applications
Federica Catania,Elena Marras,Mauro Giorcelli,Pravin Vitthal Jagdale,Luca Lavagna,Alberto Tagliaferro,Mattia Bartoli +6 more
TL;DR: Graphene is the most outstanding material among the new nanostructured carbonaceous species discovered and produced as mentioned in this paper, and its astonishing properties have led to a deep change in the material science field.
Journal ArticleDOI
First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment
TL;DR: In this paper , the potential of 2-dimensional porous covalent triazine framework (CTF-0) for the delivery of anticancer drugs fluorouracil (FU) and nitrosourea (NU) was studied for the first time.
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Zinc oxide nanosheet as a promising route for carrier 5-fluorouracil anticancer drug in the presence metal impurities: Insights from DFT calculations
TL;DR: In this article, the electronic properties of the 5-FU/pristine ZnONS and 5-Fu/metal-doped Znons are studied by using DFT method, which implemented in the quantum espresso package.
Journal ArticleDOI
Adsorption of chloroquine and hydroxychloroquine as potential drugs for SARS-CoV-2 infection on BC3 nanosheets: a DFT study
TL;DR: In this paper, the adsorption of chloroquine and hydroxychloroquine on BC3 nanosheets was evaluated and compared in gas and water media, and the most desired complexes were obtained when the drug is parallel to the BC3 surface, with an adsoreption energy of −1.69 and −1.77 eV for CQ/bare and CQL/hydrogenated BC3 complexes, respectively.
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B3O3 monolayer with dual application in sensing of COVID-19 biomarkers and drug delivery for treatment purposes: A periodic DFT study
TL;DR: In this article , the authors provided a theoretical investigation on applying pristine B 3 O 3 nanosheet for sensory properties toward the ethyl butyrate biomarker to identify COVID-19 via exhaling breathing of lung-related diseases.
References
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
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Energy Gaps in Graphene Nanoribbons
TL;DR: The authors' ab initio calculations show that the origin of energy gaps for GNRs with armchair shaped edges arises from both quantum confinement and the crucial effect of the edges, which differs from the results of simple tight-binding calculations or solutions of the Dirac's equation based on them.
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Half-metallic graphene nanoribbons
TL;DR: In this article, it was shown that if in-plane homogeneous electric fields are applied across the zigzag-shaped edges of the graphene nanoribbons, their magnetic properties can be controlled by the external electric fields.
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PEGylated Nanographene Oxide for Delivery of Water-Insoluble Cancer Drugs
TL;DR: The results showed that graphene is a novel class of material promising for biological applications including future in vivo cancer treatment with various aromatic, low-solubility drugs.
Posted Content
PEGylated Nano-Graphene Oxide for Delivery of Water Insoluble Cancer Drugs
TL;DR: In this article, the authors functionalized nano-graphene oxide (NGO), a novel graphitic material, with branched polyethylene glycol (PEG) to obtain a biocompatible NGO-PEG conjugate stable in various biological solutions, and used them for attaching hydrophobic aromatic molecules including a camptothecin analog, SN38 non-covalently via pi-pi stacking.