Abstract
In this research, the interaction of isoniazid drug (INH) with the pristine and Ni-doped Gallium nitride nanotubes (GaNNTs) is investigated by using density function theory. The adsorption energy, deformation energy, natural bond orbital (NBO), quantum parameters, molecular electrostatic potential (MEP) and thermodynamic parameters of all adsorption models are calculated from optimized structures. The values of adsorption energy, enthalpy and Gibbs free energy of all adsorption models are negative and all adsorption process are favorable in view of thermodynamic points. It is notable that Ni-doped decrease adsorption strength and it is not suitable for INH adsorption on the GaNNTs surface. The MEP, NBO and maximum amount of electronic charge ΔN results demonstrate that the negative potential are localized around adsorption position and the positive potential are localized around INH molecule. The calculated results indicate that the GaNNTs is a good candidate to making absorber and sensor for detecting INH drug.
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Dresselhaus, M.S., Dresselhaus, G., Avouris, P.: Carbon nanotubes, synthesis, structure, properties and applications. Springer, Berlin (2001)
Ferreira, M.D., Santos, J.D., Taft, C.A., Longo, E., Martins, J.B.L.: Single walled MgF2 nanotubes. Comput. Mater. Sci. 46, 233–238 (2009)
Sodre, J.M., Longo, E., Taft, C.A., Martins, J.B.L., Santos, J.D.: Electronic structure of GaN nanotubes. C. R. Chim. 20, 190–196 (2017)
Drygas, M., Czosnek, C., Paine, R.T., Janik, J.F.: Aerosol-assisted vapor phase synthesis of powder composites in the target system GaN/TiN for potential electronic applications. Mater. Res. Bull. 40, 1136–1142 (2005)
Zhang, J., Meguid, S.A.: On the piezoelectric potential of gallium nitride nanotubes. Nano Energy 12, 322–330 (2015)
Wu, G., Chen, Y.S., Xu, B.Q.: Remarkable support effect of SWNTs in Pt catalyst for methanol electrooxidation. Electrochem. Commun. 7, 1237–1243 (2005)
Lan, Y., Lin, F., Li, Y., Dias, Y., Wang, H., Liu, Y., Yang, Z., Zhou, H., Lu, Y., Bao, J., Ren, Z., Crimp, M.A.: Gallium nitride porous microtubules self-assembled from wurtzite nanorods. J. Cryst. Growth 415, 139–145 (2015)
Goldberger, J., He, R., Zhang, Y., Lee, S., Yan, H., Choi, H. J., Yang, P.: Single-crystal gallium nitride nanotubes. Nature 422, 599–602 (2003)
Rouhi, S.: Molecular dynamics simulation of the adsorption of polymer chains on CNTs, BNNTs and GaNNTs. Fibers. Polym. 17, 333–342 (2016)
Liliental-Weber, Z., Chen, Y., Ruvimov, S., Washburn, J.: Formation mechanism of nanotubes in GaN. Phys. Rev. Lett. 79, 2835–2838 (1997)
Valedbagi, S., Mohammad Elahi, S., Abolhassani, M.R., Fathalian, A., Esfandiar, A.: Effects of vacancies on electronic and optical properties of GaN nanosheet: a density functional study. Opt. Mater. 47, 44–50 (2015)
Park, Y.S., Lee, G., Holmes, M.J., Chan, C.C.S., Reid, B.P.L., Alexander Webber, J.A., Nicholas, R.J., Taylor, R.A., Kim, K.S., Han, S.W., Yang, W., Jo, Y., Kim, J.: Surface-effect-induced optical bandgap shrinkage in GaN nanotubes. Nano Lett. 15(7), 4472–4476 (2015)
Lee, S.M., Lee, Y.H., Hwang, Y.G., Elsner, J., Porezag, D., Frauenheim T.: Stability and electronic structure of GaN nanotubes from density-functional calculations. Phys. Rev. B 60, 7788–7795 (1999)
Zhang, M., Su, Z.M., Yan, L.K., Qiu, Y.Q., Chen, G.H., Wang, R.S.: Theoretical interpretation of different nanotube morphologies among Group III (B, Al, Ga) nitrides. Chem. Phys. Lett. 408, 145–149 (2005)
Behzad, S.: Electronic structure, optical absorption and energy loss spectra of GaN graphitic sheet. J. Mater. Sci. Mater. Electron. 26, 9898–9906 (2015)
Dai, X., Messanvi, A., Zhang, H., Durand, C., Eymery, J., Bougerol, C., Julien, F.H., Tchernycheva, M.: Flexible light-emitting diodes based on vertical nitride nanowires. Nano Lett. 15, 6958–6964 (2015)
Gobler, C., Bierbrauer, C., Moser, R., Kunzer, M., Holc, K., Pletschen, W., Keohler, K., Wagner, J., Schwaerzle, M., Ruther, P., Paul, O., Neef, J., Keppeler, D., Hoch, G., Moser, T., Schwarz, U.T..: GaN-based micro-LED arrays on flexible substrates for optical cochlear implants. J. Phys. D 47, 205401–205410 (2014)
Hemmingsson, C., Pozina, G., Khromov, S., Monemar, B.: Growth of GaN nanotubes by halide vapor phase epitaxy. Nanotechnology 22, 085602–085620 (2011)
Ismail-Beigi, S.: Electronic excitations in single-walled GaN nanotubes from first principles: dark excitons and unconventional diameter dependences. Phys. Rev. B 77, 035306 (2008)
Star, A., Joshi, V., Skarupo, S., Thomas, D., Jean-Christophe, P.G.: Gas sensor array based on metal-decorated carbon nanotubes. J. Phys. Chem. B 110, 21014–21020 (2006)
Han, W., Bando, Y., Kurashima, K., Sato, T.: Boron-doped carbon nanotubes prepared through a substitution reaction. Chem. Phys. Lett. 299, 368–373 (1999)
Ricardo, A., Guirado-Lopez, M.S., Rincon, M.E.: Interaction of acetone molecules with carbon-nanotube-supported TiO2 nanoparticles: possible applications as room temperature molecular sensitive coatings. J. Phys. Chem. C 111, 57–65 (2007)
Dag, S., Ozturk, Y., Ciraci, S., Yildirim, T.: Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes. Phys. Rev. B 72, 155404–155410 (2005)
Lu, Y.J., Li, J., Han, J., Ng, H.T., Binder, C., Partridge, C., Meyyappan, M.: Room temperature methane detection using palladium loaded single-walled carbon nanotube sensors. Chem. Phys. Lett. 391, 344–348 (2004)
Mukhopadhyay, I., Hoshino, N., Kawasaki, S., Okino, F., Hsu, W.K., Touhara, H.: Electrochemical Li insertion in B-doped multiwall carbon nanotubes. J. Electrochem. Soc. 49, A39‒A44 (2002)
Eatontown, N.J.: Isoniazid. West-Ward Pharmaceutical Corp., Eatontown (2014)
Atlanta, G.A.: Isoniazid. Mikart, Inc., Atlanta (2015)
Princeton, N.J.: Isoniazid. Sandoz, Inc., Holzkirchen (2009)
Wei, C.J., Lei, B., Musser, J.M., Tu, S.C.: Isoniazid activation defects in recombinant Mycobacterium tuberculosis catalase-peroxidase (KatG) mutants evident in InhA inhibitor production. Antimicrob. Agents Chemother. 47, 670–675 (2003)
Alger, N.E., Spira, D.T., Silverman, P.H.: Inhibition of rodent malaria in mice by rifampicin. Nature 227, 381–382 (1970)
Nayak, P., Swati Patankar, A., Madhusudhan, B.: Assessment of in vivo antimalarial activity of rifampicin, isoniazid, and ethambutol combination therapy. Parasitol. Res. 106, 1481–1484 (2010)
Rezaei-Sameti, M., Yaghoobi S.: Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs. Comput. Conds. Matter 3, 21–29 (2015)
Rezaei-Sameti, M., Kazemi, A.: A computational study on the interaction between O2 and pristine and Ge-doped aluminum phosphide nanotubes. Turk. J. Phys. 39, 128–136 (2015)
Rezaei-Sameti, M., Saki, F.: The interaction of HCN gas on the surface of pristine, Ga, N and GaN-doped (4, 4) armchair models of BPNTs: a computational approach. Phys. Chem. Res. 3(4), 265–277 (2015)
Rezaei-Sameti, M., Dadfar, E.A.: The effects of F2 adsorption on NMR parameters of undoped and 3Cdoped (8, 0) zigzag BPNTs. Iran. Chem. Commun. 4, 1–12 (2016)
Rezaei-Sameti, M., Samadi Jamil, E.: The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study. J. Nanostruct. Chem. 6,197–05 (2016)
Rezaei-Sameti, M., Hemmati, N.: N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study. J. Nanostruct. Chem. 6, 343–355 (2016)
Frisch, M.J., et al.: Gaussian 09, Revision A.02, Gaussian Inc. Wallingford (2009)
James, C., Amalraj, A., Reghunathan, R., Hubert Joe, I., Jaya Kumar, V.S.: Structural conformation and vibrational spectroscopic studies of 2, 6-bis (p-N, N-dimethyl benzylidene) cyclohexanone using density functional theory. J. Raman. Spectrosc. 37, 1381–1392 (2006)
Na, L.J., Rang, C.Z., Fang, Y.S.: Study on the prediction of visible absorption maxima of azobenzene compounds. J. Zhejiang Univ. Sci. 6, 584–589 (2005)
Keresztury, G., Holly, S., Varga, J., Besenyei, G., Wang, A.V., Durig, J.R.: Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N, N. Spectrochim. Acta Part A 49, 2007–2017 (1993)
Bader, R.F.W.: Atoms in Molecules: A Quantum Theory. Oxford University Press, New York (1990)
Biegler-Konig, F.: AIM2000 Designed. University of Applied Sciences, Bielefeld (2001)
Shahabi, M., Raissi, H.: Investigation of the molecular structure, electronic properties, AIM, NBO, NMR and NQR parameters for the interaction of Sc, Ga and Mg-doped (6, 0) aluminum nitride. J. Incl. Phenom. Macrocyc. Chem. 84, 99–114 (2016)
Peralta-Inga, Z., Lane, P., Murray, J. S., Boyd, S., Grice, M.E., O’Connor, C.J., Politzer, P.: Characterization of surface electrostatic potentials of some (5, 5) and (n, 1) carbon and boron/nitrogen model nanotubes. Nano. Lett. 3(1), 21–28 (2003)
Bulat, F., Toro-Labbe, A., Brinck, T., Murray, J. S., Politzer, P.: Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies. J. Mol. Model. 16(11), 1679–1691 (2010)
Bulat, F.A., Burgess, J.S., Matis, B.R., Baldwin, J.W., Macaveiu, L., Murray, J.S., Politzer, P.: Hydrogenation and fluorination of graphene models: analysis via the average local ionization energy. J. Phys. Chem. A 116(33), 8644–8652 (2012)
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Authors thank from the nano computational centre of Malayer Universities for supporting this project.
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Rezaei-Sameti, M., Moradi, F. Interaction of isoniazid drug with the pristine and Ni-doped of (4, 4) armchair GaNNTs: a first principle study. J Incl Phenom Macrocycl Chem 88, 209–218 (2017). https://doi.org/10.1007/s10847-017-0720-x
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DOI: https://doi.org/10.1007/s10847-017-0720-x