References
[1] S.C.B. Oliveira, A.M. Chiorcea-Paquim, S.M. Ribeiro, A.T.P. Melo, M. Vivanc and A.M. Oliveira Brett, Bioelectrochemistry, 76 (2009) 201-207.
[2] S. Raufa, J.J. Gooding, K. Akhtar, M.A. Ghauria, M. Rahman, M.A. Anwar and A.M. Khalid, Electrochemical approach of anticancer drugs–DNA interaction. J. Pharm. Biomed. Anal., 37 (2005) 205-217.
[3] L. Xiangqin, X. Jiang and L. Lu, DNA deposition on carbon electrodes under controlled dc potentials. Biosens. Bioelectron. 20 (2005) 1709–1717.
[4] L. Xiaoquan, Y. Chen, J. Chen, Y. Zhang, L. Zhang and M. Li, Electrochemical studies of the interaction of quercetin with DNA. Int. J. Electrochem. Sci., 1 (2006) 130–138.
[5] G.M. Cragg, D.J. Newman and K.M. Snader, Natural products in drug discovery and development. J. Nat. Prod., 60 (1997) 52-60.
[6] V.R. Palwai and L.A. Eriksson, Molecular dynamics simulations exploring the interaction between DNA and metalated bleomycin. J. Biophys. Chem., 2 (2011) 170-182.
[7] M. A. Khusenov, E. B. Dushanov and Kh. T. Kholmurodov, Molecular Dynamics Simulations of the Nucleotides and Metallic Nanoparticles Interaction on a Carbon Nanotube Matrix. Mater. Trans., 56 (2015) 1390-1393.
[8] P.K. Brahman, R.A. Dar and K.S. Pitre, Voltammetric study of ds-DNA–flutamide interaction at carbon paste electrode. Arab. J. Chem., 9 (2016) 1884-1888.
[9] A. Snycerski, Polarographic determination of flutamide. J. Pharm. Biomed. Anal., 7 (1989) 1513-1518.
[10] F. Vargas, C. Rivas, H. Mendez, A. Fuentes, G. Fraile and M. Velas, J. Photochem. Photobiol. B: Biol., 58 (2000) 108–114.
[11] O. Payen, S. Top, A. Vessières, E. Brulé, A. Lauzier, M.A. Plamont, M.J. McGlinchey, H.M. Bunz and G. Jaouen, J. Organomet. Chem. 696 (2011) 1049–1056.
[12] M. Kamel, H.Raissi, H. Hashemzadeh and K.Mohammadifard, Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation. Adsorption, 26 (2019) 1–18.
[13] M.J. Frisch, G.W. Trucks, H.b. Schlegel, et al., Gaussian Inc, Wallingford, CT (2004)
[14] Y. Zhao and D.G. Truhlar, The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other function. Theor. Chem. Acc., 120 (2008) 215–241.
[15] M.J. Frisch, J.A. Pople and J.S. Binkley, Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. J. Chem. Phys. 80 (1984) 3265–3269.
[16] S. Miertuš, E. Scrocco and J. Tomasi, Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent efects. Chem. Phys., 55 (1981) 117–129.
[17] M. Kamel, H.Raissi, H. Hashemzadeh and K.Mohammadifard, Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation. Amino Acids, 52 (2020) 1465-1478.
[16] M. Kamel, A. Morsali, H. Raissi and K. Mohammadifard, Theoretical insights into the intermolecular and mechanisms of covalent interaction of Flutamide drug with COOH and COCl functionalized carbon nanotubes: A DFT approach. Chem. Rev. Lett., 3 (2020) 23-37.
[17] L.R. Domingo, E. Chamorro and P. Pérez, Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study. J. Org. Chem., 73 (2008) 4615–4624.
[18] P. Jaramillo, L.R. Domingo, E. Chamorro, P. Pérez, A further exploration of a nucleophilicity index based on the gas-phase ionization potentials. J. Mol. Struc-THEOCHEM., 865 (2008) 68–72.
[19] I. Fleming, Frontier Orbitals and Organic Chemical Reactions, John Wiley and Sons, New York, 1976.
[20] G. Mariappan and N. Sundaraganesan, Spectral and structural studies of the anti-cancer drug Flutamide by
density functional theoretical method. Spectrochim. Acta A Mol. Biomol. Spectrosc. 117 (2014) 604–613.
[21] R.G. Parr and R.G. Pearson, Absolute hardness: companion parameter to absolute electronegativity. J. Am. Chem. Soc., 105 (1983) 7512–7516.
[22] R.G. Parr, R.A. Donnelly, M. Levy and W.E. Palke, Electronegativity: the density functional viewpoint. J. Chem. Phys., 68 (1978) 3801.
[23] M. Kamel, H. Raissi and A. Morsali, Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system. J. Mol. Liq., 248 (2017) 490-500.
[24] R.G. Pearson, Absolute Electronegativity and Hardness: Application to Inorganic Chemistry. Inorg. Chem., 27 (1988) 734–740.
[25] M. Kamel, H. Raissi, A. Morsali and M. Shahabi, Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD. Appl. Surf. Sci., 434 (2018) 492–503.
[26] P. Bagaria, S. Saha, S. Murru, V. Kavala, B.K. Patel and R.K. Roy, A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions. Phys. Chem. Chem. Phys., 11 (2009) 8306–8315.
[27] A. Sarmah, S. Saha, P. Bagaria and R.K. Roy, On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) - scheme and supermolecular approach. Chem. Phys., 394 (2012) 29–35.
[28] N.M. O''Boyle, A.L. Tenderholt and K.M. Langner, A library for package-independent computational chemistry algorithms. J. Comput. Chem., 29 (2008) 839–845.
[29] S.A. Siadati, M.S. Amini-Fazl and E. Babanezhad, The possibility of sensing and inactivating the hazardous air pollutant species via adsorption and their [2 + 3] cycloaddition reactions with C20 fullerene Sensors and Actuators B: Chemical, 237 (2016) 591-596.
[30] E. Vessally, S. A. Siadati, A. Hosseinian and L. Edjlali, Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment. Talanta., 162 (2017) 505-510.
[31] S.A. Siadati, E. Vessally, A. Hosseinian, L. Edjlali, Possibility of sensing, adsorbing, and destructing the Tabun-2D-skeletal (Tabun nerve agent) by C20 fullerene and its boron and nitrogen doped derivatives, Synthetic Metals, 220 (2016) 606-611.
[32] S.A. Siadati, K. Kula and E. Babanezhad, The possibility of a two-step oxidation of the surface of C20 fullerene by a single molecule of nitric (V) acid, initiate by a rare [2+3] cycloaddition. Chemical Review and Letters, 2 (2019) 2-6.
[33] T.M. Gogary and G. Koehler, Interaction of psoralens with DNA-bases (I). An ab initio quantum chemical, density functional theory and second-order Møller–Plesset perturbational study. J. Mol. Struct. THEOCHEM., 808 (2007) 97–10.
[34] N.S. Venkataramanan, A. Suvitha and Y. Kawazoe, Intermolecular interaction in nucleobases and dimethyl sulfoxide/water molecules: a DFT, NBO, AIM and NCI analysis. J. Mol. Graph. Model., 78 (2017) 48–60.
[35] M. Kamel, H. Raissi, A. Morsali and K. Mohammadifard, Density functional theory study towards investigating the adsorption properties of the γ-Fe2O3 nanoparticles as a nanocarrier for delivery of Flutamide anticancer drug. Adsorption., 26 (2020) 925–939.
[36] Shabani, M, Ghiasi, R, Zarea and K; Fazaeli, R, Quantum Chemical Study of Interaction between Titanocene Dichloride Anticancer Drug and Al12N12 Nano-Cluster. Russ. J. Inorg. Chem., 65 (2020) 1726-1734.
[37] M. Shahabi and H. Raissi, 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 nanotubes with COCl2 gas by DFT study. J. Incl. Phenom.Macrocycl. Chem., 84 (2016) 99–114.
[38] MS. Hoseininezhad-Namin, P. Pargolghasemi, S. Alimohammadi, AS. Rad and L. Taqavi, Quantum Chemical Study on the adsorption of metformin drug on the surface of pristine, Si- and Al-doped (5, 5) SWCNTs. Physica E., 90 (2017) 204–213.
[39] J. Aihara, Reduced HOMO− LUMO gap as an index of kinetic stability for polycyclic aromatic hydrocarbons. J. Phys. Chem. A., 103 (1999) 7487-7495.
[40] Z. Kazemi, R. Ghiasi and S. Jamehbozorgi, The interaction of 5 fuorouracil with graphene in presence of external electric feld: a theoretical investigation. Adsorption, 26 (2020) 905-911.
[41] Z. Kazemi, R. Ghiasi and S. Jamehbozorgi, Analysis of the Interaction Between the C20 Cage and cis-Ptcl2(NH3)2: A DFT Investigation of the Solvent Effect, Structures, Properties, and Topologies. J. Struct. Chem., 59 (2018) 1044-1051.