Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical study

Computational and Theoretical Chemistry - Tập 1190 - Trang 112999 - 2020
Mohammed H. Mohammed1,2, Falah H. Hanoon1
1Department of Physics, College of Science, University of Thi-Qar, Nassiriya 64000, IRAQ
2Department of Physics, College of Science, Southern Illinois University, Carbondale, IL 62901, USA

Tài liệu tham khảo

Zhu, 2020, Phototherapy with layered materials derived quantum dots, Nanoscale, 12, 43, 10.1039/C9NR07886J Chen, 2015, Two-dimensional graphene analogues for biomedical applications, Chem. Soc. Rev., 44, 2681, 10.1039/C4CS00300D Liu, 2008, PEGylated nanographene oxide for delivery of water-insoluble cancer drugs, J. Am. Chem. Soc., 130, 10876, 10.1021/ja803688x Wang, 2016, Biological and environmental interactions of emerging two-dimensional nanomaterials, Chem. Soc. Rev., 45, 1750, 10.1039/C5CS00914F Goenka, 2014, Graphene-based nanomaterials for drug delivery and tissue engineering, J. Control. Release, 173, 75, 10.1016/j.jconrel.2013.10.017 L. Zhang, J. Xia, Q. Zhao, L. Liu, and Z. Zhang, “Functional graphene oxide as a nanocarrier for controlled loading and targeted delivery of mixed anticancer drugs,” small, vol. 6, pp. 537-544, 2010. Yang, 2010, Graphene in mice: ultrahigh in vivo tumor uptake and efficient photothermal therapy, Nano Lett., 10, 3318, 10.1021/nl100996u Shin, 2016, Graphene-based materials for tissue engineering, Adv. Drug Deliv. Rev., 105, 255, 10.1016/j.addr.2016.03.007 Hashemzadeh, 2020, Understanding loading, diffusion and releasing of Doxorubicin and Paclitaxel dual delivery in graphene and graphene oxide carriers as highly efficient drug delivery systems, Appl. Surf. Sci., 500, 10.1016/j.apsusc.2019.144220 Hashemzadeh, 2018, Covalent organic framework as smart and high efficient carrier for anticancer drug delivery: a DFT calculations and molecular dynamics simulation study, J. Phys. D Appl. Phys., 51, 10.1088/1361-6463/aad3e8 Saberinasab, 2019, Understanding the effect of vitamin B6 and PEG functionalization on improving the performance of carbon nanotubes in temozolomide anticancer drug transportation, J. Phys. D Appl. Phys., 52, 10.1088/1361-6463/ab2abf Li, 2017, Directing assembly and disassembly of 2D MoS2 nanosheets with DNA for drug delivery, ACS Appl. Mater. Interfaces, 9, 15286, 10.1021/acsami.7b02529 Yin, 2014, High-throughput synthesis of single-layer MoS2 nanosheets as a near-infrared photothermal-triggered drug delivery for effective cancer therapy, ACS Nano, 8, 6922, 10.1021/nn501647j Wang, 2012, Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, Nat. Nanotechnol., 7, 699, 10.1038/nnano.2012.193 Radisavljevic, 2011, Single-layer MoS 2 transistors, Nat. Nanotechnol., 6, 147, 10.1038/nnano.2010.279 Ugeda, 2014, Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor, Nat. Mater., 13, 1091, 10.1038/nmat4061 Cao, 2015, Role of chemical potential in flake shape and edge properties of monolayer MoS2, J. Phys. Chem. C, 119, 4294, 10.1021/jp5097713 T. F. Jaramillo, K. P. Jørgensen, J. Bonde, J. H. Nielsen, S. Horch, and I. Chorkendorff, Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts, Science, vol. 317, pp. 100-102, 2007. Singh, 2017, A route to permanent valley polarization in monolayer MoS2, Adv. Mater., 29, 1600970, 10.1002/adma.201600970 Yang, 2018, Nano-black phosphorus for combined cancer phototherapy: recent advances and prospects, Nanotechnology, 29, 10.1088/1361-6528/aab3f0 Yang, 2018, 2D-black-phosphorus-reinforced 3D-printed scaffolds: a stepwise countermeasure for osteosarcoma, Adv. Mater., 30, 1705611, 10.1002/adma.201705611 Chou, 2013, Chemically exfoliated MoS2 as near-infrared photothermal agents, Angew. Chem. Int. Ed., 52, 4160, 10.1002/anie.201209229 Song, 2017, Adsorption patterns of aromatic amino acids on monolayer MoS2 and Au-modified MoS2 surfaces: a first-principles study, Comput. Theor. Chem., 1118, 115, 10.1016/j.comptc.2017.09.005 Liu, 2014, Drug delivery with PEGylated MoS2 nano-sheets for combined photothermal and chemotherapy of cancer, Adv. Mater., 26, 3433, 10.1002/adma.201305256 Li, 1999, Potent inhibition of tumor survival in vivo by β-lapachone plus taxol: combining drugs imposes different artificial checkpoints, Proc. Natl. Acad. Sci., 96, 13369, 10.1073/pnas.96.23.13369 Pink, 2000, NAD (P) H: quinone oxidoreductase activity is the principal determinant of β-lapachone cytotoxicity, J. Biol. Chem., 275, 5416, 10.1074/jbc.275.8.5416 Pardee, 2002, Cancer therapy with ß-lapachone, Curr. Cancer Drug Targets, 2, 227, 10.2174/1568009023333854 Nasongkla, 2003, Enhancement of solubility and bioavailability of β-lapachone using cyclodextrin inclusion complexes, Pharm. Res., 20, 1626, 10.1023/A:1026143519395 Zheng, 2012, Restoring basal planes of graphene oxides for highly efficient loading and delivery of β-lapachone, Mol. Pharm., 9, 615, 10.1021/mp2005356 Khodadadi, 2019, Studying metal-doped graphene nanosheet as a drug carrier for anticancer drug β-lapachone using Density Functional Theory (DFT), Mater. Res. Express, 6, 10.1088/2053-1591/ab102c Giannozzi, 2009, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter, 21 Mohammed, 2017, Designing and engineering electronic band gap of graphene nanosheet by P dopants, Solid State Commun., 258, 11, 10.1016/j.ssc.2017.04.011 Sirikumara, 2016, Symmetry induced semimetal-semiconductor transition in doped graphene, Sci. Rep., 6, 1, 10.1038/srep19115 Rad, 2015, Al-doped graphene as modified nanostructure sensor for some ether molecules: Ab-initio study, Synth. Met., 209, 419, 10.1016/j.synthmet.2015.08.016 Rad, 2015, First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations, Appl. Surf. Sci., 357, 1217, 10.1016/j.apsusc.2015.09.168 M. H. Mohammed, B. A. Jarullah, and F. H. Hanoon, “Using of cellulose with various nanoparticles as chelating factors in nanovaccines: Density functional theory investigations,” Solid State Communications, p. 113945, 2020. F. N. Ajeel, Y. W. Ouda, and S. A. Abdullah, “Graphene nanoflakes as a nanobiosensor for amino acid profiles of fish products: Density functional theory investigations,” Drug Invention Today, vol. 12, 2019. Wang, 2013, First-principles study of the structural and electronic properties of MoS2–WS2 and MoS2–MoTe2 monolayer heterostructures, J. Phys. D Appl. Phys., 46, 10.1088/0022-3727/46/50/505308 Kumar, 2012, Electronic structure of transition metal dichalcogenides monolayers 1H-MX 2 (M= Mo, W; X= S, Se, Te) from ab-initio theory: new direct band gap semiconductors, Eur. Phys. J. B, 85, 186, 10.1140/epjb/e2012-30070-x Fan, 2016, Catalytic activity of MS2 monolayer for electrochemical hydrogen evolution, J. Phys. Chem. C, 120, 1623, 10.1021/acs.jpcc.5b10709 Mohammed, 2018, Semi-metallic bilayer MS2 (M= W, Mo) induced by Boron, Carbon, and Nitrogen impurities, Solid State Commun., 282, 28, 10.1016/j.ssc.2018.07.011 Zhao, 2013, Origin of indirect optical transitions in few-layer MoS2, WS2, and WSe2, Nano Lett., 13, 5627, 10.1021/nl403270k Yun, 2012, Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-M X 2 semiconductors (M= Mo, W; X= S, Se, Te), Phys. Rev. B, 85, 10.1103/PhysRevB.85.033305 Ajeel, 2015, Density functional theory investigation of the physical properties of dicyano pyridazine molecules, Int. J. Sci. Res., 4, 2334 Khuodhair, 2016, Density functional theory investigations for the electronic and vibrational properties of donor-acceptor system, J. Appl. Phys. Sci. Int., 6, 202 Ajeel, 2019, DFT investigation of graphene nanoribbon as a potential nanobiosensor for tyrosine amino acid, Russ. J. Phys. Chem. A, 93, 778, 10.1134/S0036024419040022 Yoosefian, 2016, Density functional theory (DFT) study of a new novel bionanosensor hybrid; tryptophan/Pd doped single walled carbon nanotube, Physica E, 81, 116, 10.1016/j.physe.2016.03.009 Yoosefian, 2016, Density functional theory computational study on solvent effect, molecular conformations, energies and intramolecular hydrogen bond strength in different possible nano-conformers of acetaminophen, J. Mol. Liq., 213, 115, 10.1016/j.molliq.2015.10.060