DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle

Safdari, Fatemeh; Raissi, Heidar; Shahabi, Mahnaz; Zaboli, Maryam

doi:10.1007/s10904-017-0525-9

Cited by 97 publications

(38 citation statements)

References 49 publications

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“…Similarly, Safdari et al performed DFT and MD simulations to study the interaction of another anticancer drug 5-uorouracil (5-FU) with GO. 30 The results illustrate that the adsorption of 5-FU on GO is exothermic and increasing the simulation temperature is benecial to form hydrogen bond between their polar groups.…”

Section: Introductionmentioning

confidence: 89%

“…[22][23][24] Complementary to experimental studies, density functional theory (DFT) and molecular dynamics (MD) simulations have been extensively employed to study graphene loading and delivering drug molecules. [25][26][27][28][29][30] The theoretical calculations can provide the detailed interactions between drugs and their nanovectors, such as p-p stacking, electrostatic interaction and hydrogen bonding. For example, Mahdavi et al performed MD simulations to investigate the drug DOX loading and release on pristine graphene (PG) and GO.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics simulations of loading and unloading of drug molecule bortezomib on graphene nanosheets

Zeng

Shen

et al. 2020

RSC Adv.

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Section: Introductionmentioning

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of loading and unloading of drug molecule bortezomib on graphene nanosheets

Zeng

Shen

et al. 2020

RSC Adv.

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“…Regarding the computational predictions of GDDS, molecular dynamics (MD) simulation and quantum mechanics (QM) programs are powerful to accurately investigate the non-bonded interaction between the graphene/GO and ligand for a given GDDS (Gráfová et al, 2010;Ramraj and Hillier, 2010;Calero et al, 2013;Cho et al, 2013;Guo et al, 2013;Vovusha et al, 2013Vovusha et al, , 2018Mudedla et al, 2014;Vincent and Hillier, 2014;Wang et al, 2015;Mahdavi et al, 2016Mahdavi et al, , 2020Krepel and Hod, 2017;Safdari et al, 2017;Ajala et al, 2019;Alkathiri et al, 2019;Azhagiya Singam et al, 2019;Mason et al, 2019). However, both MD and QM methods are usually time-consuming, need to know a reasonable initial binding mode between the graphene/GO and ligand before calculations and tend to entrap the graphene/GO and ligand in a local minimum.…”

Section: Introductionmentioning

confidence: 99%

e-Graphene: A Computational Platform for the Prediction of Graphene-Based Drug Delivery System by Quantum Genetic Algorithm and Cascade Protocol

et al. 2021

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Graphene, as a novel category of carbon nanomaterials, has attracted a great attention in the field of drug delivery. Due to its large dual surface area, graphene can efficiently load drug molecules with high capacity via non-covalent interaction without chemical modification of the drugs. Hence, it ignites prevalent interests in developing a new graphene/graphene oxide (GO)-based drug delivery system (GDDS). However, current design of GDDS primarily depends on the prior experimental experience with the trial-and-error method. Thus, it is more appealing to theoretically predict possible GDDS candidates before experiments. Toward this end, we propose to fuse quantum genetic algorithm (QGA) and quantum mechanics (QM)/semi-empirical quantum mechanics (SQM)/force field (FF) to globally search the optimal binding interaction between the graphene/GO and drug in a given GDDS and develop a free computational platform “e-Graphene” to automatically predict/screen potential GDDS candidates. To make this platform more pragmatic for the rapid yet relatively accurate prediction, we further propose a cascade protocol via firstly conducting a fast QGA/FF calculation with fine QGA parameters and automatically passing the best chromosomes from QGA/FF to initialize a higher level QGA/SQM or QGA/QM calculation with coarse QGA parameters (e.g., small populations and short evolution generations). By harnessing this platform and protocol, systematic tests on a typical GDDS containing an anticancer drug SN38 illustrate that high fabrication rates of hydroxyl, epoxy, and carboxyl groups on a pristine graphene model will compromise the stability of GDDS, implying that an appropriate functionalization rate is crucial for the delicate balance between the stability and solubility/biocompatibility of GDDS. Moreover, automatic GDDS screen in the DrugBank database is performed and elicits four potential GDDS candidates with enhanced stability than the commonly tested GDDS containing SN38 from the computational point of view. We hope that this work can provide a useful program and protocol for experimental scientists to rationally design/screen promising GDDS candidates prior to experimental tests.

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“…Safdari et al studied the interaction of 5-FU with graphene oxide nanosheets using quantum mechanical density functional theory (DFT) and classical molecular dynamic simulation methods. [15] These researchers found that, 5-FU can adsorb on graphene oxide nanosheets via an exothermic physisorption process mainly controlled through the formation of strong hydrogen bonds. Faria et al experimentally studied the drug delivery behavior of TiO 2 /ZnS nanotubes and suggested that these nanotubes are appropriate candidates to deliver 5-Fu anticancer drug.…”

Section: Introductionmentioning

confidence: 99%

“…Safdari et al. studied the interaction of 5‐FU with graphene oxide nanosheets using quantum mechanical density functional theory (DFT) and classical molecular dynamic simulation methods [15] . These researchers found that, 5‐FU can adsorb on graphene oxide nanosheets via an exothermic physisorption process mainly controlled through the formation of strong hydrogen bonds.…”

Section: Introductionmentioning

confidence: 99%

Using Quantum Density Functional Theory Methods to Study the Adsorption of Fluorouracil Drug on Pristine and Al, Ga, P and As Doped Boron Nitride Nanosheets

2021

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Fluorouracil (5-FU) is one of the most essential drugs, and widely used to treat different types of cancers. However, direct injection of 5-FU causes many inevitable side effects, and therefore, the design of new and targeted drug delivery methods can reduce such undesirable effects. In the present work, density functional theory methods at B3LYP-D3(BJ)/6-31 g* level of theory were used to study the pristine and Al, Ga, P and As doped monolayer boron nitride (BN) nanosheets, as possible adsorption substrates for modern and targeted nanotechnology based drug delivery methods. Natural bond orbitals and quantum theory of atoms in molecules analyses were further used to reveal the physicochemical nature of the adsorption process. It was found that, adsorption process is endothermic in all studied cases, and the interactions energies are in the range of physisorption for pristine, P and As doped BN nanosheets, whereas, the chemical absorption of the 5-FU on Al and Ga doped nanosheets was obtained with adsorption energies of À 45.7 and À 46.3 kcal/mol, respectively. The calculated solvation energies also show that, the dissolution of the 5-FU/nanosheet complexes in water is more than the pristine nanosheets. The overall results confirm the great potential of the studied nanosheets and specially Al and Ga doped BNNSs as promising drug delivery substances in modern targeted drug delivery methods for 5-FU drug.

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DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle

Cited by 97 publications

References 49 publications

Molecular dynamics simulations of loading and unloading of drug molecule bortezomib on graphene nanosheets

Molecular dynamics simulations of loading and unloading of drug molecule bortezomib on graphene nanosheets

e-Graphene: A Computational Platform for the Prediction of Graphene-Based Drug Delivery System by Quantum Genetic Algorithm and Cascade Protocol

Using Quantum Density Functional Theory Methods to Study the Adsorption of Fluorouracil Drug on Pristine and Al, Ga, P and As Doped Boron Nitride Nanosheets

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