Graphene Scaffold for Tioguanine Delivery: DFT Approach
DOI:
https://doi.org/10.22034/labinsilico21021025Keywords:
Graphene, Scaffold, Tioguanine, Anticancer, DFTAbstract
Density functional theory (DFT) approach was used to perform molecular scale calculations to examine the capability of graphene scaffold for delivery of tioguanine anticancer drug. To achieve the purpose, singular models were optimized to provide required components for bimolecular tioguanine@graphene complex formation in re-optimization processes. The calculation results indicated favorable perpendicular localization of tioguanine to the graphene surface, in which evaluated molecular descriptors approved such achievement of bimolecular complex formation. Each of frontiers molecular orbitals (HOMO and LUMO) distribution patterns and electrostatic potential (ESP) surfaces showed the existence of tioguanine@graphene complex. Finally, the obtained results of this work made sense the starting hypothetic idea of graphene scaffold application for delivery of tioguanine to be examined more by future practical works.
References
Iijima S. Carbon nanotubes: past, present, and future. Physica B. 2002;323:1-5.
Anzar N, Hasan R, Tyagi M, Yadav N, Narang J. Carbon nanotube - a review on synthesis, properties and plethora of applications in the field of biomedical science. Sensors International. 2020;1:100003.
Taylor LW, Dewey OS, Headrick RJ, Komatsu N, Peraca NM, Wehmeyer G, Kono J, Pasquali M. Improved properties, increased production, and the path to broad adoption of carbon nanotube fibers. Carbon. 2021;171:689-694.
Zhang Z, Wang Q, Xu H, Zhang W, Zhou Q, Zeng H, Yang J, Zhu J, Zhu X. TiO2 nanotube arrays with a volume expansion factor greater than 2.0: evidence against the field-assisted ejection theory. Electrochemistry Communications. 2020;114:106717.
He S, Yan C, Chen XZ, Wang Z, Ouyang T, Guo ML, Liu ZQ. Construction of core-shell heterojunction regulating ?-Fe2O3 layer on CeO2 nanotube arrays enables highly efficient Z-scheme photoelectrocatalysis. Applied Catalysis B. 2020;276:119138.
Zhang X, Zhang X, Yuan H, Li K, Ouyang Q, Zhu C, Zhang S, Chen Y. CoNi nanoparticles encapsulated by nitrogen-doped carbon nanotube arrays on reduced graphene oxide sheets for electromagnetic wave absorption. Chemical Engineering Journal. 2020;383:123208.
Xiang T, Hou J, Xie H, Liu X, Gong T, Zhou S. Biomimetic micro/nano structures for biomedical applications. Nano Today. 2020;35:100980.
Chen Y, Lu Y, Lee RJ, Xiang G. Nano encapsulated curcumin: and its potential for biomedical applications. International Journal of Nanomedicine. 2020;15:3099.
Mamidi N, Delgadillo RM, González-Ortiz A. Engineering of carbon nano-onion bioconjugates for biomedical applications. Materials Science and Engineering C. 2021;120:111698.
Zhang X, Chen X, Song J, Zhang J, Ren X, Zhao Y. Size?Transformable Nanostructures: From Design to Biomedical Applications. Advanced Materials. 2020;32:2003752.
Funda G, Taschieri S, Bruno GA, Grecchi E, Paolo S, Girolamo D, Del Fabbro M. Nanotechnology scaffolds for alveolar bone regeneration. Materials. 2020;13:201.
Medina-Cruz D, Mostafavi E, Vernet-Crua A, Cheng J, Shah V, Cholula-Diaz JL, Guisbiers G, Tao J, García-Martín JM, Webster TJ. Green nanotechnology-based drug delivery systems for osteogenic disorders. Expert Opinion on Drug Delivery. 2020;17:341-356.
Zhao X, Li L, Chen M, Xu Y, Zhang S, Chen W, Liang W. Nanotechnology assisted targeted drug delivery for bone disorders: potentials and clinical perspectives. Current Topics in Medicinal Chemistry. 2020;20:2801-819.
Tiwari SK, Sahoo S, Wang N, Huczko A. Graphene research and their outputs: status and prospect. Journal of Science: Advanced Materials and Devices. 2020;5:10-29.
Palmieri V, Papi MJ. Can graphene take part in the fight against COVID-19?. Nano Today. 2020;33:100883.
Song S, Shen H, Wang Y, Chu X, Xie J, Zhou N, Shen J. Biomedical application of graphene: from drug delivery, tumor therapy, to theranostics. Colloids and Surfaces B. 2020;185:110596.
Mansuriya BD, Altintas Z. Applications of graphene quantum dots in biomedical sensors. Sensors. 2020;20:1072.
Yi J, Choe G, Park J, Lee JY. Graphene oxide-incorporated hydrogels for biomedical applications. Polymer Journal. 2020;52:823-837.
Mathew T, Sree RA, Aishwarya S, Kounaina K, Patil AG, Satapathy P, Hudeda SP, More SS, Muthucheliyan K, Kumar TN, Raghu AV. Graphene-based functional nanomaterials for biomedical and bioanalysis applications. FlatChem. 2020;23:100184.
Munshi PN, Lubin M, Bertino JR. 6-thioguanine: a drug with unrealized potential for cancer therapy. The Oncologist. 2014;19:760-765.
Ali MS, Laube R, Selvaratnam S, Leong RW. Tioguanine as an alternative immunomodulator in inflammatory bowel diseases. Internal Medicine Journal. 2020;50:1434-1435.
Wu M, Kumar A. Pt-decorated graphene-like AlN nanosheet as a biosensor for tioguanine drug: a computational study. Computational and Theoretical Chemistry. 2020;1189:112976.
Yuan H, Zhao Y, Yang C, Zhang C, Yang Y, Meng H, Huan S, Song G, Zhang X. Copper-thioguanine metallodrug with self-reinforcing circular catalysis for activatable MRI imaging and amplifying specificity of cancer therapy. Science China Chemistry. 2020;63:924-935.
Bayoumy AB, Simsek M, Seinen ML, Mulder CJ, Ansari A, Peters GJ, De Boer NK. The continuous rediscovery and the benefit–risk ratio of thioguanine, a comprehensive review. Expert Opinion on Drug Metabolism & Toxicology. 2020;16:111-123.
Zhang D, An X, Li Q, Man X, Chu M, Li H, Zhang N, Dai X, Yu H, Li Z. Thioguanine induces apoptosis in triple-negative breast cancer by regulating PI3K–AKT pathway. Frontiers in Oncology. 2020;10:524922.
Mirzaei M, Hadipour NL. An investigation of hydrogen-bonding effects on the nitrogen and hydrogen electric field gradient and chemical shielding tensors in the 9-methyladenine real crystalline structure: a density functional theory study. The Journal of Physical Chemistry A. 2006;110:4833-2838.
Partovi T, Mirzaei M, Hadipour NL. The C–H…O hydrogen bonding effects on the 17O electric field gradient and chemical shielding tensors in crystalline 1-methyluracil: a DFT study. Zeitschrift für Naturforschung A. 2006;61:383-388.
Mirzaei M, Elmi F, Hadipour NL. A systematic investigation of hydrogen-bonding effects on the 17O, 14N, and 2H nuclear quadrupole resonance parameters of anhydrous and monohydrated cytosine crystalline structures: a density functional theory study. The Journal of Physical Chemistry B. 2006;110:10991-10996.
Mirzaei M, Hadipour NL. Study of hydrogen bonds in 1-methyluracil by DFT calculations of oxygen, nitrogen, and hydrogen quadrupole coupling constants and isotropic chemical shifts. Chemical Physics Letters. 2007;438:304-307.
Mirzaei M. Making sense the ideas in silico. Lab-in-Silico. 2020;1:31-32.
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 09 program. Gaussian Inc., Wallingford, CT. 2009.
Harismah K, Mirzaei M, Moradi R. DFT studies of single lithium adsorption on coronene. Zeitschrift für Naturforschung A. 2018;73:685-691.
Sheena Mary Y, Shyma Mary Y, Armakovi? S, Armakovi? SJ, Narayana B. Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene - a DFT study. Journal of Biomolecular Structure and Dynamics. 2020:in press.
Afshari T, Mohsennia M. Structural and electronic properties of adsorbed nucleobases on pristine and Al-doped coronene in absence and presence of external electric fields: a computational study. Structural Chemistry. 2020;31:795-807.
Mirzaei M. A computational NMR study of boron phosphide nanotubes. Zeitschrift für Naturforschung A. 2010;65:844-848.
Mirzaei M. Science and engineering in silico. Advanced Journal of Science and Engineering. 2020;1:1-2.
Faramarzi R, Falahati M, Mirzaei M. Interactions of fluorouracil by CNT and BNNT: DFT analyses. Advanced Journal of Science and Engineering. 2020;1:62-66.
Nouri A, Mirzaei M. DFT calculations of B-11 and N-15 NMR parameters in BN nanocone. Journal of Molecular Structure: THEOCHEM. 2009;913:207-209.
Harismah K, Ozkendir OM, Mirzaei M. Lithium adsorption at the C20 fullerene-like cage: DFT approach. Advanced Journal of Science and Engineering. 2020;1:74-79.
Mirzaei M. Lab-in-Silico: an international journal. Lab-in-Silico. 2020;1:1-2.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2021 Lab-in-Silico
This work is licensed under a Creative Commons Attribution 4.0 International License.
All materials on Lab-in-Silico (2020-2021) are licensed under a