The computational quantum mechanical study of sulfamide drug adsorption onto X₁₂Y₁₂ fullerene-like nanocages: detailed DFT and QTAIM investigations

References

• Abramov, N., Turanska, S., Kusyak, A., Petranovska, A., & Gorbyk, P. (2016). Synthesis and properties of magnetite/hydroxyapatite/doxorubicin nanocomposites and magnetic liquids based on them. Journal of Nanostructure in Chemistry, 6(3), 223–233. https://doi.org/https://doi.org/10.1007/s40097-016-0196-z
   Web of Science ®Google Scholar
• Asadi-Ojaee, S. S., Mirabi, A., Rad, A. S., Movaghgharnezhad, S., & Hallajian, S. (2019). Removal of Bismuth (III) ions from water solution using a cellulose based nanocomposite: A detailed study by DFT and experimental insights. Journal of Molecular Liquids, 295, 111723. https://doi.org/https://doi.org/10.1016/j.molliq.2019.111723
   Web of Science ®Google Scholar
• Bader, R. (1990). Atoms in molecules: A quantum theory. Oxford University Press.
   Google Scholar
• Beheshtian, J., Peyghan, A. A., & Noei, M. (2013a). Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde. Sensors and Actuators B: Chemical, 181, 829–834. https://doi.org/https://doi.org/10.1016/j.snb.2013.02.086
   Web of Science ®Google Scholar
• Beheshtian, J., Peyghan, A. A., Tabar, M. B., & Bagheri, Z. (2013b). DFT study on the functionalization of a BN nanotube with sulfamide. Applied Surface Science, 266, 182–187. https://doi.org/https://doi.org/10.1016/j.apsusc.2012.11.128
   Web of Science ®Google Scholar
• Chi, M., & Zhao, Y.-P. (2009). Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study. Computational Materials Science, 46(4), 1085–1090. https://doi.org/https://doi.org/10.1016/j.commatsci.2009.05.017
   Web of Science ®Google Scholar
• Firouzjaei, M. D., Afkhami, F. A., Esfahani, M. R., Turner, C. H., & Nejati, S. (2020). Experimental and molecular dynamics study on dye removal from water by a graphene oxide-copper-metal organic framework nanocomposite. Journal of Water Process Engineering, 34, 101180. https://doi.org/https://doi.org/10.1016/j.jwpe.2020.101180
   Web of Science ®Google Scholar
• Frisch, J., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Mennucci, B., & Petersson, A. (2010). Gaussian 09 program, revision C. 01. Gaussian, Inc.
   Google Scholar
• Ghaffari, A., Tehrani, M. S., Husain, S. W., Anbia, M., & Azar, P. A. (2014). Adsorption of chlorophenols from aqueous solution over amino-modified ordered nanoporous silica materials. Journal of Nanostructure in Chemistry, 4(3), 114. https://doi.org/https://doi.org/10.1007/s40097-014-0114-1
   Google Scholar
• Goodarzi, Z., Maghrebi, M., Zavareh, A. F., Mokhtari-Hosseini, Z.-B., Ebrahimi-Hoseinzadeh, B., Zarmi, A. H., & Barshan-Tashnizi, M. (2015). Evaluation of nicotine sensor based on copper nanoparticles and carbon nanotubes. Journal of Nanostructure in Chemistry, 5(3), 237–242. https://doi.org/https://doi.org/10.1007/s40097-015-0154-1
   Web of Science ®Google Scholar
• Harismah, K., Mirzaei, M., Samadizadeh, M., & Rad, A. S. (2017). DFT studies of stabilities and properties for X3Y6Z9 borazine–like structures (X = B/Al, Y = N/P, Z = H/Me). Superlattices and Microstructures, 109, 360–365. https://doi.org/https://doi.org/10.1016/j.spmi.2017.05.027
   Web of Science ®Google Scholar
• Hosseinpour-Mashkani, S. S., & Sobhani-Nasab, A. (2017). Investigation the effect of temperature and polymeric capping agents on the size and photocatalytic properties of NdVO 4 nanoparticles. Journal of Materials Science: Materials in Electronics, 28(21), 16459–16466. https://doi.org/https://doi.org/10.1007/s10854-017-7557-3
   Web of Science ®Google Scholar
• Jafari, Z., Baharfar, R., Rad, A. S., & Asghari, S. (2020). Potential of graphene oxide as a drug delivery system for Sumatriptan: A detailed density functional theory study. Journal of Biomolecular Structure & Dynamics. https://doi.org/https://doi.org/10.1080/07391102.2020.1736161
   Google Scholar
• Karimi-Maleh, H., Karimi, F., Malekmohammadi, S., Zakariae, N., Esmaeili, R., Rostamnia, S., Yola, M. L., Necip, A., Movaghgharnezhad, S., Saravanan, R., Razmjou, A., Orooji, Y., Shilpi, A., & Vinod, K. G. (2020). An amplified voltammetric sensor based on platinum nanoparticle/polyoxometalate/two-dimensional hexagonal boron nitride nanosheets composite and ionic liquid for determination of N-hydroxysuccinimide in water samples. Journal of Molecular Liquids, 310, 113185. https://doi.org/https://doi.org/10.1016/j.molliq.2020.113185
   Web of Science ®Google Scholar
• Keith, T., Bader, R., & Aray, Y. (1996). Structural homeomorphism between the electron density and the virial field. International Journal of Quantum Chemistry, 57(2), 183–198. https://doi.org/https://doi.org/10.1002/(SICI)1097-461X(1996)57:2<183::AID-QUA4>3.0.CO;2-U
   Web of Science ®Google Scholar
• Khodashenas, B., Ardjmand, M., Mazyar, S. B., Rad, A. S., & Khiyavi, A. A. (2019). Bovine serum albumin/gold nanoparticles as a drug delivery system for curcumin: Experimental and computational studies. Journal of Biomolecular Structure & Dynamics. https://doi.org/https://doi.org/10.1080/07391102.2019.1683073
   Google Scholar
• Koch, U., & Popelier, P. L. (1995). Characterization of CHO hydrogen bonds on the basis of the charge density. The Journal of Physical Chemistry, 99(24), 9747–9754. https://doi.org/https://doi.org/10.1021/j100024a016
   Web of Science ®Google Scholar
• Kong, J., Franklin, N. R., Zhou, C., Chapline, M. G., Peng, S., Cho, K., & Dai, H. (2000). Nanotube molecular wires as chemical sensors. Science (New York, N.Y.), 287(5453), 622–625. https://doi.org/https://doi.org/10.1126/science.287.5453.622
   PubMed Web of Science ®Google Scholar
• Li, S. (2006). Semiconductor physical electronics (2nd ed.). Springer.
   Google Scholar
• Mahboobeh, K., & Elham, T. L. (2020). B12Y12 (Y: N, P) fullerene-like cages for exemestane-delivery; molecular modeling investigation. Journal of Molecular Structure, 1217, 128455.
   Google Scholar
• Mahdavian, L. (2012). Simulation of SnO2/WO3 nanofilms for alcohol of gas sensor based on metal dioxides: MC and LD studies. Journal of Nanostructure in Chemistry, 3(1), 1. https://doi.org/https://doi.org/10.1186/2193-8865-3-1
   Google Scholar
• Moradi, M., Noei, M., & Peyghan, A. A. (2013). DFT studies of Si-and Al-doping effects on the acetone sensing properties of BC3 graphene. Molecular Physics, 111(21), 3320–3326. https://doi.org/https://doi.org/10.1080/00268976.2013.783720
   Web of Science ®Google Scholar
• Movaghgharnezhad, S., & Mirabi, A. (2019). Advanced nanostructure amplified strategy for voltammetric determination of folic acid. International Journal of Electrochemical Science, 14, 10956–10961. https://doi.org/https://doi.org/10.20964/2019.12.79
   Web of Science ®Google Scholar
• Naderi, H. R., Sobhani-Nasab, A., Rahimi-Nasrabadi, M., & Ganjali, M. R. (2017). Decoration of nitrogen-doped reduced graphene oxide with cobalt tungstate nanoparticles for use in high-performance supercapacitors. Applied Surface Science, 423, 1025–1034. https://doi.org/https://doi.org/10.1016/j.apsusc.2017.06.239
   Web of Science ®Google Scholar
• O'boyle, N. M., Tenderholt, A. L., & Langner, K. M. (2008). Cclib: A library for package-independent computational chemistry algorithms . Journal of Computational Chemistry, 29(5), 839–845. https://doi.org/https://doi.org/10.1002/jcc.20823
   PubMed Web of Science ®Google Scholar
• Padash, R., Rahimi-Nasrabadi, M., Rad, A. S., Sobhani-Nasab, A., Jesionowski, T., & Ehrlich, H. (2019). A comparative computational investigation of phosgene adsorption on (XY) 12 (X = Al, B and Y = N, P) nanoclusters: DFT investigations. Journal of Cluster Science, 30(1), 203–218. https://doi.org/https://doi.org/10.1007/s10876-018-1479-y
   Web of Science ®Google Scholar
• Padash, R., Sobhani-Nasab, A., Rahimi-Nasrabadi, M., Mirmotahari, M., Ehrlich, H., Rad, A., & Peyravi, M. (2018). Is it possible to use X 12 Y 12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug. Applied Physics A, 124(9), 582. https://doi.org/https://doi.org/10.1007/s00339-018-1965-y
   Web of Science ®Google Scholar
• Peer, D., Karp, J. M., Hong, S., Farokhzad, O. C., Margalit, R., & Langer, R. (2007). Nanocarriers as an emerging platform for cancer therapy. Nature Nanotechnology, 2(12), 751–760. https://doi.org/https://doi.org/10.1038/nnano.2007.387
   PubMed Web of Science ®Google Scholar
• Pejman, M., Firouzjaei, M. D., Aktij, S. A., Das, P., Zolghadr, E., Jafarian, H., Shamsabadi, A. A., Elliott, M., Esfahani, M. R., Sangermano, M., Sadrzadeh, M., Wujcik, E. K., Rahimpour, A., & Tiraferri, A. (2020). Improved antifouling and antibacterial properties of forward osmosis membranes through surface modification with zwitterions and silver-based metal organic frameworks. Journal of Membrane Science, 611, 118352. https://doi.org/https://doi.org/10.1016/j.memsci.2020.118352
   Web of Science ®Google Scholar
• Pham, T. L., Dung, P. V., Sugiyama, A., Duc, N. D., Shimoda, T., Fujiwara, A., & Chi, D. H. (2010). First principles study of the physisorption of hydrogen molecule on graphene and carbon nanotube surfaces adhered by Pt atom. Computational Materials Science, 49(1), S15–S20. https://doi.org/https://doi.org/10.1016/j.commatsci.2010.02.041
   Google Scholar
• Rad, A. S., & Ayub, K. (2016). Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study. Vacuum, 131, 135–141. https://doi.org/https://doi.org/10.1016/j.vacuum.2016.06.012
   Web of Science ®Google Scholar
• Rad, A. S., & Ayub, K. (2017a). Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al12N12 nanoclusters. Materials Chemistry and Physics, 194, 337–344. https://doi.org/https://doi.org/10.1016/j.matchemphys.2017.04.002
   Web of Science ®Google Scholar
• Rad, A. S., & Ayub, K. (2017b). DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster. Molecular Physics, 115(7), 879–884. https://doi.org/https://doi.org/10.1080/00268976.2017.1290843
   Web of Science ®Google Scholar
• Rad, A. S., & Ayub, K. (2019). Change in the electronic and nonlinear optical properties of fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals. Applied Physics A, 125(6), 430. https://doi.org/https://doi.org/10.1007/s00339-019-2721-7
   Web of Science ®Google Scholar
• Rad, A. S., Samipour, V., Movaghgharnezhad, S., Mirabi, A., Shahavi, M. H., & Moghadas, B. K. (2019). X12N12 (X = Al, B) clusters for protection of vitamin C; molecular modeling investigation. Surfaces and Interfaces, 15, 30–37. https://doi.org/https://doi.org/10.1016/j.surfin.2019.02.001
   Web of Science ®Google Scholar
• Rastegar, S. F., Peyghan, A. A., & Soleymanabadi, H. (2015). Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube. Physica E: Low-Dimensional Systems and Nanostructures, 68, 22–27. https://doi.org/https://doi.org/10.1016/j.physe.2014.12.005
   Web of Science ®Google Scholar
• Reitz, A. B., Smith, G. R., & Parker, M. H. (2009). The role of sulfamide derivatives in medicinal chemistry: A patent review (2006-2008). Expert Opinion on Therapeutic Patents, 19(10), 1449–1453. https://doi.org/https://doi.org/10.1517/13543770903185920
   PubMed Web of Science ®Google Scholar
• Saha, M., & Das, S. (2014). Fabrication of a nonenzymatic cholesterol biosensor using carbon nanotubes from coconut oil. Journal of Nanostructure in Chemistry, 4(1), 94. https://doi.org/https://doi.org/10.1007/s40097-014-0094-1
   Google Scholar
• Samadizadeh, M., Peyghan, A. A., & Rastegar, S. F. (2016). DFT studies of hydrogen adsorption and dissociation on MgO nanotubes. Main Group Chemistry, 15(2), 107–116. https://doi.org/https://doi.org/10.3233/MGC-150189
   Web of Science ®Google Scholar
• Scozzafava, A., Owa, T., Mastrolorenzo, A., & Supuran, C. T. (2003). Anticancer and antiviral sulfonamides. Current Medicinal Chemistry, 10(11), 925–953. https://doi.org/https://doi.org/10.2174/0929867033457647
   PubMed Web of Science ®Google Scholar
• Sherafati, M., Rad, A. S., Ardjmand, M., Heydarinasab, A., Peyravi, M., & Mirzaei, M. (2018). Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases. Current Applied Physics, 18(9), 1059–1065. https://doi.org/https://doi.org/10.1016/j.cap.2018.05.024
   Web of Science ®Google Scholar
• Strout, D. L. (2000). Structure and stability of boron nitrides: Isomers of B12N12. The Journal of Physical Chemistry A, 104(15), 3364–3366. https://doi.org/https://doi.org/10.1021/jp994129a
   Web of Science ®Google Scholar
• Supuran, C. T., & Scozzafava, A. (2000). Carbonic anhydrase inhibitors and their therapeutic potential. Expert Opinion on Therapeutic Patents, 10(5), 575–600. https://doi.org/https://doi.org/10.1517/13543776.10.5.575
   Web of Science ®Google Scholar
• Supuran, C. T., & Scozzafava, A. (2002). Applications of carbonic anhydrase inhibitors and activators in therapy. Expert Opinion on Therapeutic Patents, 12(2), 217–242. https://doi.org/https://doi.org/10.1517/13543776.12.2.217
   Web of Science ®Google Scholar
• Supuran, C. T., Scozzafava, A., & Casini, A. (2003). Carbonic anhydrase inhibitors. Medicinal Research Reviews, 23(2), 146–189. https://doi.org/https://doi.org/10.1002/med.10025
   PubMed Web of Science ®Google Scholar
• Velammal, S. P., Devi, T. A., & Amaladhas, T. P. (2016). Antioxidant, antimicrobial and cytotoxic activities of silver and gold nanoparticles synthesized using Plumbago zeylanica bark. Journal of Nanostructure in Chemistry, 6(3), 247–260. https://doi.org/https://doi.org/10.1007/s40097-016-0198-x
   Web of Science ®Google Scholar
• Wang, R., Zhang, D., & Liu, C. (2005). Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials. Chemical Physics Letters, 411(4–6), 333–338. https://doi.org/https://doi.org/10.1016/j.cplett.2005.06.055
   Web of Science ®Google Scholar
• Winum, J.-Y., Scozzafava, A., Montero, J.-L., & Supuran, C. T. (2006a). The sulfamide motif in the design of enzyme inhibitors. Expert Opinion on Therapeutic Patents, 16(1), 27–47. https://doi.org/https://doi.org/10.1517/13543776.16.1.27
   PubMed Web of Science ®Google Scholar
• Winum, J. Y., Scozzafava, A., Montero, J. L., & Supuran, C. T. (2006b). Therapeutic potential of sulfamides as enzyme inhibitors. Medicinal Research Reviews, 26(6), 767–792. https://doi.org/https://doi.org/10.1002/med.20068
   PubMed Web of Science ®Google Scholar