This computational work was performed to investigate drug delivery of 5-fluorouracil (FU) anti-cancer by assistance of an iron(Fe)-modified graphene (G) scaffold. The models were optimized to reach the minimized energy structures in both of singular and bimolecular models. Two models of FU@G complex were obtained including O2@G and O4@G by relaxation of FU through O2 and O4 atoms towards the Fe-atom region of G surface. The obtained results of energies indicated a higher stability and strength for the O2@G model in comparison with the O4@G model. The quantitative and qualitative features of electronic molecular orbitals indicated the investigated G surface could work as a carrier of FU by reducing the unwanted side effects and also playing the sensor role. As a final remark of this work, the investigated G model could be proposed for employing in the targeted drug delivery of FU in both of carrier and sensor agents.
UllahI., ShahS.U., KhanM.K., ShahK.U. and KhanB.A., Chitosan (Poly-(D) glucosamine) based solid lipid nanoparticles of dexibuprofen for topical delivery: formulation development and characterizations, Main Group Chemistry20 (2021), 377–388.
2.
AminP. and PatelM., Magnetic nanoparticles-a promising tool for targeted drug delivery system, Asian Journal of Nanosciences and Materials3 (2020), 24–37.
3.
GhassemiB., Dehghan NayeriF. and HosseiniR., The effects of chitosan nanoparticles on genes expression of artemisinin synthase in suspension culture of Artemisia annua L: a comparative study, International Journal of Advanced Biological and Biomedical Research9 (2021), 214–227.
4.
DeljooS., RabieeN. and RabieeM., Curcumin-hybrid nanoparticles in drug delivery system, Asian Journal of Nanosciences and Materials2 (2019), 66–91.
5.
MilaniM., Fard and A. Milani Fard, Investigation of drug release from a biodegradable biphasic polymer system, Eurasian Journal of Science and Technology2 (2022), 1–13.
6.
ElsaghA., Quantum study of solvent effect with POPC phospholipid bilayers in a cell membrane and its impact on active and targeted drug delivery, Eurasian Chemical Communications2 (2020), 440–455.
7.
UkwubileC., IkpefanE., OtaluO., NjiddaS., AngyuA. and MenkitiN., Nanoencapsulation of phthalate from melastomastrum capitatum (Fern.) in chitosan-nps as a target mediated drug delivery for multi-drug resistant pathogen, International Journal of Advanced Biological and Biomedical Research9 (2021), 160–180.
8.
MirzaeiM., KalhorH.R. and HadipourN.L., Covalent hybridization of CNT by thymine and uracil: a computational study, Journal of Molecular Modeling17 (2011), 695–699.
9.
SherafatiM., RadA.S., ArdjmandM., HeydarinasabA., PeyraviM. and MirzaeiM., Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: a dispersion-corrected DFT study in gas and water phases, Current Applied Physics18 (2018), 1059–1065.
10.
RadA.S., AghaeiS.M., PazokiH., BinaeianE. and MirzaeiM., Surface interaction of H2O and H2S onto Ca12O12 nanocluster: quantum-chemical analyses, Surface and Interface Analysis50 (2018), 411–419.
11.
LiD., NieW., ChenL., McCoulD., LiuD., ZhangX., JiY., YuB. and HeC., Self-assembled hydroxyapatite-graphene scaffold for photothermal cancer therapy and bone regeneration, Journal of Biomedical Nanotechnology14 (2018), 2003–2017.
12.
OzkendirO.M., GunaydinS. and MirzaeiM., Electronic structure study of the LiBC3 borocarbide graphene material, Advanced Journal of Chemistry-Section B1 (2019), 37–41.
13.
JastrzębskaA.M., KarwowskaE., KosteckiM. and OlszynaA.R., Bacterial adsorption with graphene family materials compared tonano-alumina, Main Group Chemistry16 (2017), 175–190.
14.
MoeziE. and MirzaeiM., Graphene scaffold for tioguanine delivery: DFT approach, Lab-in-Silico2 (2021), 25–29.
15.
YaraghiA., OzkendirO.M. and MirzaeiM., DFT studies of 5-fluorouracil tautomers on a silicon graphene nanosheet, Superlattices and Microstructures85 (2015), 784–788.
16.
SongS., ShenH., WangY., ChuX., XieJ., ZhouN. and ShenJ., Biomedical application of graphene: From drug delivery, tumor therapy, to theranostics, Colloids and Surfaces B: Biointerfaces185 (2020), 110596.
17.
ZandiH. and HarismahK., Density functional theory analyses of non-covalent complex formation of 6-thioguanine and coronene, Lab-in-Silico2 (2021), 57–62.
18.
KouchakiA., GülserenO., HadipourN. and MirzaeiM., Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies, Physics Letters A380 (2016), 2160–2166.
19.
ÖzkanA., AtarN. and YolaM.L., Enhanced surface plasmonresonance (SPR) signals based on immobilization of core-shellnanoparticles incorporated boron nitride nanosheets: development ofmolecularly imprinted SPR nanosensor for anticancer drug, etoposide, Biosensors and Bioelectronics130 (2019), 293–298.
20.
HarismahK., MirzaeiM., DaiM., RoshandelZ. and SalarrezaeiE., In silico investigation of nanocarbon biosensors for diagnosis of COVID-19, Eurasian Chemical Communications3 (2021), 95–102.
21.
AfsharM. and RanjinehR., Khojasteh and R. Ahmadi, Adsorption of lomustin anticancer drug on the surface of carbon nanotube: a theoretical study, Eurasian Chemical Communications2 (2020), 595–603.
22.
WangZ., DaiL., YaoJ., GuoT., HrynsphanD., TatsianaS. and ChenJ., Improvement of Alcaligenes sp. TB performance by Fe-Pd/multi-walled carbon nanotubes: Enriched denitrification pathways and accelerated electron transport, Bioresource Technology327 (2021), 124785.
CheH. and WangJ., A two-timescale duplex neurodynamic approach to mixed-integer optimization, IEEE Transactions on Neural Networks and Learning Systems32 (2020), 36–48.
25.
YangG., FengX., WangW., OuYangQ. and LiuL., Effective interlaminar reinforcing and delamination monitoring of carbon fibrous composites using a novel nano-carbon woven grid, Composites Science and Technology213 (2021), 108959.
26.
TangW., WanS., YangZ., TeschendorffA.E. and ZouQ., Tumor origin detection with tissue-specific miRNA and DNA methylation markers, Bioinformatics34 (2018), 398–406.
27.
LiX.Y., SongY., ZhangC.X., ZhaoC.X. and HeC., Inverse CO2/C2H2 separation in a pillared-layer framework featuring a chlorine-modified channel by quadrupole-moment sieving, Separation and Purification Technology279 (2021), 119608.
28.
Aghebati-MalekiA., DolatiS., AhmadiM., BaghbanzhadehA., AsadiM., FotouhiA., YousefiM. and Aghebati-MalekiL., Nanoparticles and cancer therapy: perspectives for application of nanoparticles in the treatment of cancers, Journal of Cellular Physiology235 (2020), 1962–1972.
29.
Fazal-ur-RehmanM. and QayyumI., Biomedical scope of gold nanoparticles in medical sciences; an advancement in cancer therapy, Journal of Medicinal and Chemical Sciences3 (2020), 399–407.
30.
AbbasinohojiF., FazliM., SalehianF. and ArabiA., Removal of malachite green from aqueous solution by LaMnO3 nanorods as a high-performance adsorbent, GMJ Medicine4 (2020), 211–227.
31.
OuY., ChenK., CaiH., ZhangH., GongQ., WangJ., ChenW. and LuoK., Enzyme/pH-sensitive polyHPMA–DOX conjugate as a biocompatible and efficient anticancer agent, Biomaterials Science6 (2018), 1177–1188.
32.
MohajerF. and MohammadiG., Ziarani and A. Badiei, New advances on modulating nanomagnetic cores as the MRI-monitored drug release in cancer, Journal of Applied Organometallic Chemistry1 (2021), 143–147.
33.
AkhtarK., BalochA.W. and KurmashviliA., Phytochemicals as safe agents for prevention of cancer: recent advances in cancer therapy, GMJ Medicine2 (2018), 65–71.
34.
PinedoH.M. and PetersG.F., Fluorouracil: biochemistry and pharmacology, Journal of Clinical Oncology6 (1988), 1653–1664.
35.
JubeenF., LiaqatA., AmjadF., SultanM., IqbalS.Z., SajidI. and KhanM.B., Niazi and F. Sher, Synthesis of 5-fluorouracil cocrystals with novel organic acids as coformers and anticancer evaluation against HCT-116 colorectal cell lines, Crystal Growth & Design20 (2020), 2406–2414.
36.
InnocentiF., MillsS.C., SanoffH., CiccoliniJ., LenzH.J. and MilanoG., All you need to know about DPYD genetic testing for patients treated with fluorouracil and capecitabine: a practitioner-friendly guide, JCO Oncology Practice16 (2020), 793–798.
37.
PolkA., VistisenK., Vaage-NilsenM. and NielsenD.L., A systematic review of the pathophysiology of 5-fluorouracil-induced cardiotoxicity, BMC Pharmacology and Toxicology15 (2014), 1–11.
38.
BoilèveA., WickerC., VerretB., LeroyF., MalkaD., JozwiakM., PontoizeauC., OttolenghiC. and DeP., Lonlay, M. Ducreux and A. Hollebecque, 5-Fluorouracil rechallenge after 5-fluorouracil-induced hyperammonemic encephalopathy, Anti-Cancer Drugs30 (2019), 313–317.
39.
DivsalarA. and GhobadiR., The presence of deep eutectic solvents of reline and glyceline on interaction and side effect of anti-cancer drug of 5-fluorouracil: bovine liver catalase as a target, Journal of Molecular Liquids323 (2021), 114588.
40.
FaramarziR., FalahatiM. and MirzaeiM., Interactions of fluorouracil by CNT and BNNT: DFT analyses, Advanced Journal of Science and Engineering1 (2020), 62–66.
41.
MirzaeiM., GülserenO. and HadipourN., DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs, Computational and Theoretical Chemistry1090 (2016), 67–73.
42.
Entezar-AlmahdiE., Mohammadi-SamaniS., TayebiL. and FarjadianF., Recent advances in designing 5-fluorouracil delivery systems: a stepping stone in the safe treatment of colorectal cancer, International Journal of Nanomedicine15 (2020), 5445.
43.
Milani FardA. and Milani FardM., Modeling drug release, Eurasian Journal of Science and Technology2 (2022), 14–31.
44.
AliE. and HamedA., Bioorganic investigation of encapsulated Cysteine derivative into polymeric nanocarrier, International Journal of Advanced Biological and Biomedical Research7 (2019), 342–352.
45.
SengarM., SaxenaS., SatsangeeS. and JainR., Silver nanoparticles decorated functionalized multiwalled carbon nanotubes modified screen printed sensor for the voltammetric determination of butorphanol, Journal of Applied Organometallic Chemistry1 (2021), 95–108.
46.
HosseiniS.A., ShojaieF. and AfzaliD., Analysis of structural, and electronic properties of clopidogrel drug adsorption on armchair (5, 5) Single-walled carbon nanotube, Asian Journal of Nanosciences and Materials4 (2021), 15–30.
47.
AriaeiS., DFT calculations of a cubic B4N4 cubane-like particle for CO gas adsorption, Advanced Journal of Science and Engineering2 (2021), 93–98.
48.
KakaeiA. and MirzaeiM., Cyclophosphamide@ CNT: in silico exploration of nano drug delivery system, Lab-in-Silico2 (2021), 9–14.
49.
PariA.A. and YousefiM., Exploring formations of thio-thiol and keto-enol tautomers for structural analysis of 2-thiouracil, Advanced Journal of Science and Engineering2 (2021), 111–114.
50.
ZareA., MirzaeiM., RostamiM. and JafariE., Photosensitization of phthalocyanine for singlet oxygen generation in photodynamic therapy applications, Journal of Medicinal and Chemical Sciences3 (2020), 55–59.
51.
MirzaeiM., HarismahK., Da’iM., SalarrezaeiE. and RoshandelZ., Screening efficacy of available HIV protease inhibitors on COVID-19 protease, Journal Military Medicine22 (2020), 100–107.
MirzaeiM. and MirzaeiM., The C-doped AlP nanotubes: a computational study, Solid State Sciences13 (2011), 244–250.
54.
MirzaeiM., HadipourN.L. and AbolhassaniM.R., Influence of C-doping on the B-11 and N-14 quadrupole coupling constants in boron-nitride nanotubes: a DFT study, Zeitschrift für Naturforschung A62 (2007), 56–60.
55.
MirzaeiM. and MirzaeiM., Sulfur doping at the tips of (6, 0) boron nitride nanotube: a DFT study, Physica E: Low-dimensional Systems and Nanostructures42 (2010), 2147–2150.
56.
SenP., NwaharaN. and NyokongT., Photodynamic antimicrobial activity of benzimidazole substituted phthalocyanine when conjugated to nitrogen doped graphene quantum dots against Staphylococcus aureus, Main Group Chemistry20 (2021), 175–191.
