A density functional theory outlook on the possible sensing ability of boron nitride nanotubes and their Al- and Si-doped derivatives for sulfonamide drugs

References

• Dıaz-Cruz MS, L-Opez de Alda MAJ, Barcelo D. Environmental behavior and analysis of veterinary and human drugs in soils, sediments and sludge. Trends Anal Chem. 2003;22:340–351. doi: 10.1016/S0165-9936(03)00603-4
   Web of Science ®Google Scholar
• Unold M, Simunek J, Kasteel R, et al. Transport of manure-based applied sulfadiazine and its main transformation products in soil columns. Vadose Zone J. 2009;8:677–689. doi: 10.2136/vzj2008.0122
   Web of Science ®Google Scholar
• Chee-Sanford JC, Mackie RI, Koike S, et al. Fate and transport of antibiotic residues and antibiotic resistance genes following land application of manure waste. J Environ Qual. 2009;38:1086–1108. doi: 10.2134/jeq2008.0128
   PubMed Web of Science ®Google Scholar
• Thiele-Bruhn S, Aust MO. Effects of pig slurry on the sorption of sulfonamide antibiotics in soil. Arch Environ Con Tox. 2004;47:31–39. doi: 10.1007/s00244-003-3120-8
   PubMed Web of Science ®Google Scholar
• Baran W, Adamek E, Ziemia-nska J, et al. Effects of the presence of sulfonamides in the environment and their influence on human health. J Hazard Mater. 2011;196:115. doi: 10.1016/j.jhazmat.2011.08.082
   PubMed Web of Science ®Google Scholar
• Białk-Bieli-nska A, Stolte S, Arning J, et al. Ecotoxicity evaluation of selected sulfonamides. Chemosphere. 2011;85:928–933. doi: 10.1016/j.chemosphere.2011.06.058
   PubMed Web of Science ®Google Scholar
• Heberer T. Occurrence fate, and removal of pharmaceutical residues in the aquatic environment: A review of recent research data. Toxicol Lett. 2002;131:5–17. doi: 10.1016/S0378-4274(02)00041-3
   PubMed Web of Science ®Google Scholar
• Jones OAH, Voulvoulis N, Lester JN. The occurrence and re-moval of selected pharmaceutical compounds in a sewage treatment works utilising activated sludge treatment. Environ Pollut. 2007;145:738–744. doi: 10.1016/j.envpol.2005.08.077
   PubMed Web of Science ®Google Scholar
• Hu H, Zhang T, Yuan S. Tang S, functionalization of multi-walled carbon nanotubes with phenylendiamine for enhanced CO2 adsorption. Adsorption. 2017;23:73–85. doi: 10.1007/s10450-016-9820-y
   Web of Science ®Google Scholar
• Stafiej A, Pyrzynska K. Adsorption of heavy metal ions with carbon nanotubes. Sep Purif Technol. 2007;58:49–52. doi: 10.1016/j.seppur.2007.07.008
   Web of Science ®Google Scholar
• Zhang D, Pan B, Zhang H, et al. Contribution of different sulfamethoxazole species to their overall adsorption on functionalized carbon nanotubes. Environ Sci Technol. 2010;44:3806–3811. doi: 10.1021/es903851q
   PubMed Web of Science ®Google Scholar
• Dehghani MH, Niasar ZS, Mehrnia MR, et al. Optimizing the removal of organophosphorus pesticide malathion from water using multi-walled carbon nanotubes. Chem Eng J. 2017;310:22–32. doi: 10.1016/j.cej.2016.10.057
   Web of Science ®Google Scholar
• Pan B, Xing B. Adsorption mechanisms of organic chemicals on carbon nanotubes. Environ Sci Technol. 2008;42:9005–9013. doi: 10.1021/es801777n
   PubMed Web of Science ®Google Scholar
• (a) Hasanzade Z, Raissi H, Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study, J Mol Model. 2017;23:36; (b) Hasanzade Z, Raissi H, Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier: Density functional theory investigation and a molecular dynamics, Appl Surf Sci, 2017;422:1030–1041; (c) Hasanzade Z, Raissi H, Density functional theory calculations and molecular dynamics simulations of the adsorption of ellipticine anticancer drug on graphene oxide surface in aqueous medium as well as under controlled pH conditions, 2018;255:269–278; (d) Hasanzade Z, Raissi H, Assessment of the chitosan-functionalized graphene oxide as a carrier for loading thioguanine, an antitumor drug and effect of urea on adsorption process: Combination of DFT computational and molecular dynamics simulation studies, J Biomol Struct Dyn, 2019;37:2487–2497; (e) Dehneshin N, Raissi H, Hasanzade Z, Farzad F,Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes, J Mol Model, 2019;25:159; (f) Hasanzade Z, Raissi H, Carbon and boron nanotubes as a template material for adsorption of 6-Thioguanine chemotherapeutic: a molecular dynamics and density functional approach, J Biomol Struct Dyn. 2019;22:1–11.
   Google Scholar
• (a) Siadati SA, Kula K, Babanezhad E,The possibility of a two-step oxidation of the surface of C20 fullerene by a single molecule of nitric (V) acid, Chem Rev Lett, 2019;2:2–6; (b) Siadati SA, Rezazadeh S, Switching behavior of an actuator containing germanium, silicon-decorated and normal C20 fullerene, Chem Rev Lett, 2018;1:78–81; (c) Babanezhad E, Beheshti A, The Possibility of Selective Sensing of the Straight-Chain Alcohols (Including Methanol to n-Pentanol) Using the C20 Fullerene and C18NB Nano Cage, Chem Rev Lett, 2018;1:82–88.
   Google Scholar
• Hamada N, Sawada S–I, Oshiyama A. New one-dimensional conductors: Graphitic microtubules. Phys Rev Lett 1992;68:1579. doi: 10.1103/PhysRevLett.68.1579
   PubMed Web of Science ®Google Scholar
• Saito R, Fujita M, Dresselhaus G, et al. Electronic structure of chiral graphene tubules. Appl Phys Lett. 1992;60:2204. doi: 10.1063/1.107080
   Web of Science ®Google Scholar
• Blase X, Rubio A, Louie S, et al. Stability and band Gap Constancy of boron nitride nanotubes. EPL. 1994;28:335. doi: 10.1209/0295-5075/28/5/007
   Google Scholar
• Golberg D, Bando Y, Huang Y, et al. Boron nitride nanotubes and Nanosheets. ACS Nano. 2010;4:2979. doi: 10.1021/nn1006495
   PubMed Web of Science ®Google Scholar
• Sajjad M, Feng P. Study the gas sensing properties of boron nitride nanosheets. Mater Res Bull. 2014;49:35–38. doi: 10.1016/j.materresbull.2013.08.019
   Web of Science ®Google Scholar
• Sha H, Faller R. A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption. Phys Chem Chem Phys. 2016;18:19944. doi: 10.1039/C6CP02540D
   PubMed Web of Science ®Google Scholar
• Eslami M, Vahabi V, Peyghan AA. Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: a computational study. Physica E. 2016;76:6–11. doi: 10.1016/j.physe.2015.09.043
   Google Scholar
• Ghassemi HM, Lee CH, Yap YK, et al. In situ TEM monitoring of thermal decomposition in individual boron nitride nanotubes. JOM. 2010;62:69. doi: 10.1007/s11837-010-0063-1
   Web of Science ®Google Scholar
• Ciofani G, Danti S, Ricotti L, et al. Boron nitride nanotubes: production, properties, biological interactions and potential applications as therapeutic agents in brain diseases. Curr Nanosci. 2011;7:94–109. doi: 10.2174/157341311794480345
   Web of Science ®Google Scholar
• Zeng H, Zhi C, Zhang Z, et al. White graphenes: boron nitride nanoribbons via boron nitride nanotubeunwrapping. Nano Lett. 2010;10:5049–5055. doi: 10.1021/nl103251m
   PubMed Web of Science ®Google Scholar
• Ciofani G, Genchi GG, Liakos I, et al. A simple approach to covalent functionalization of boron nitridenanotubes. J Colloid Interface Sci. 2012;374:308–314. doi: 10.1016/j.jcis.2012.01.049
   PubMed Web of Science ®Google Scholar
• Duverger E, Gharbi T, Delabrousse E, et al. Quantum study of boron nitride nanotubes functionalized with anticancer molecules. PCCP. 2014;16:18425–32. doi: 10.1039/C4CP01660B
   PubMed Web of Science ®Google Scholar
• El Khalifi M, Bentin J, Duverger E, et al. Encapsulation capacity and natural payload delivery of an anticancer drug from boron nitride nanotube. PCCP. 2016;18:24994–25001. doi: 10.1039/C6CP01387B
   PubMed Web of Science ®Google Scholar
• Farmanzadeh D, Ghazanfary S. BNNTs under the influence of external electric field as potential new drug delivery vehicle of Glu, Lys, Gly and Ser amino acids: a first-principles study. Appl Surf Sci. 2014;320:391–399. doi: 10.1016/j.apsusc.2014.09.061
   Web of Science ®Google Scholar
• Alinezhad H, Ganji MD, Soleymani E, et al. A comprehensive theoretical investigation about the bio-functionalization capability of single walled CNT, BNNT and SiCNT using DNA/RNA nucleobases. Appl Surf Sci. 2017;422:56–72. doi: 10.1016/j.apsusc.2017.05.196
   Web of Science ®Google Scholar
• Peyghan AA, Baei MT, Moghimi M, et al. Adsorption and electronic structure study of imidazole on (6,0) zigzag single-walled boron nitride nanotube. J Cluster Sci. 2013;24:31–47.
   Web of Science ®Google Scholar
• Wang R, Zhu R, Zhang D. Adsorption of formaldehyde molecule on the pristine and silicon-doped boron nitride nanotubes. Chem Phys Lett. 2008;467:131–135. doi: 10.1016/j.cplett.2008.11.002
   Web of Science ®Google Scholar
• Soltani A, Ghafouri Raz S, Joveini Rezaei V, et al. Ab initio investigation of Al- and Ga-doped single-walled boron nitride nanotubes as ammonia sensor. Appl Surf Sci. 2012;263:619–625. doi: 10.1016/j.apsusc.2012.09.122
   Web of Science ®Google Scholar
• Deng ZY, Zhang JM, Xu KW. Adsorption of SO2 molecule on doped (8, 0) boron nitride nanotube: A first-principles study. Physica E: Low-Dimens Syst Nanostruct. 2016;76:47–51. doi: 10.1016/j.physe.2015.09.031
   Web of Science ®Google Scholar
• Wang R, Zhang D, Liu C. The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide. Comput Mater Sci. 2014;82:361–366. doi: 10.1016/j.commatsci.2013.09.064
   Web of Science ®Google Scholar
• Schmidt M, Baldridge K, Boatz J, et al. General atomic and molecular electronic structure system. J Comp Chem. 1993;14:1347–1363. doi: 10.1002/jcc.540141112
   Web of Science ®Google Scholar
• Zhao Y, Schultz NE, Truhlar DG. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. J Chem Phys. 2005;123:161103. doi: 10.1063/1.2126975
   PubMed Web of Science ®Google Scholar
• Zhao Y, Truhlar DG. Density functionals with Broad Applicability in Chemistry. Acc Chem Res. 2008;41:157. doi: 10.1021/ar700111a
   PubMed Web of Science ®Google Scholar
• O’Boyle N, Tenderholt A, Langner K. A library for package-independent computational chemistry algorithms. J Comput Chem. 2008;29:839–845. doi: 10.1002/jcc.20823
   PubMed Web of Science ®Google Scholar
• Boys SF, Bernardi FD. The calculation of small molecular interactions by the differences of separate total energies, Some procedures with reduced errors. Mol Phys. 1970;19:553–566. doi: 10.1080/00268977000101561
   Web of Science ®Google Scholar
• Solimannejad M, Noormohammadbeigi M. Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study. J Iran Chem Soc. 2017;14:471–476. doi: 10.1007/s13738-016-0994-8
   Web of Science ®Google Scholar
• Hadipour NL, Peyghan AA, Soleymanabadi H. Theoretical study on the Al-doped ZnO Nanoclusters for CO chemical Sensors. J Phys Chem C. 2015;119:6398–6404. doi: 10.1021/jp513019z
   Web of Science ®Google Scholar
• Shakerzadeh E, Noorizadeh S. A first principles study of pristine and Al-doped boron nitride nanotubes interacting with platinum-based anticancer drugs. Physica E. 2014;57:47–55. doi: 10.1016/j.physe.2013.09.019
   Google Scholar
• Muniyandi S, Sundaram R, Kar T. Aluminum doping makes boron nitride nanotubes (BNNTs) an attractive adsorbent of hydrazine (N2H4). Struct Chem. 2017;29(1):375–382. doi: 10.1007/s11224-017-1034-8
   Web of Science ®Google Scholar