ISC, DOAJ, CAS, Google Scholar......


1 Department of Food Science and Technology, Islamic Azad University, Science and Research Branch, Tehran, Iran

2 Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran

3 Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran.


In this investigation, the function of the smallest fullerene (C20) as a sensor and nano-carrier for the tricyclic antidepressant drug desipramine was scrutinized through density functional theory simulations. The achieved adsorption energies showed the interaction of desipramine with C20 is experimentally possible. The calculated ΔGad, ΔHad and Kth showed the adsorption process is spontaneous, exothermic and reversible. The influences of solvent and temperature on the interactions were also studied and the results showed the adsorption process is more favorable in lower temperatures and the presence of solvent does not have any effect on the nature of interactions. The NBO analysis showed no chemical bond has been created between desipramine and nanostructure and the existing interaction is a physisorption. The frontier molecular orbital analysis results showed the bandgap of fullerene decline -35.30% from 7.678 (eV) to 2.484 (eV) indicating this nanomaterial can be an ideal sensor for the detection of desipramine. The values of dipole moment and chemical hardness showed C20 can be employed as an appropriate nano-carrier for the drug delivery of desipramine.


Main Subjects

[1] J. R. Swanson, et al., J Forensic Sci., 42, 335 (1994).
[2] J. C. Nelson, J Clin Psychiatry., 45, 10 (1984).
[3] A. Ghanizadeh, Curr Drug Saf., 8, 169 (2013).
[4] D. S. Janowsky B. Byerley J Clin Psychiatry. 45, 3 (1984).
[5] R. O. Friedel, J Clin Psychiatry., 45, 46 (1984).
[6] J. F. Rosenbaum, J Clin Psychiatry. 45, 17 (1984).
[7] F. R. Sallee, Clin Pharmacokinet., 18(5), 346 (1990).
[8] L. Hearn, et al., Cochrane Database Syst Rev., 2, 10 (2014).
[9] D. Healy, C. Whitaker, J Psychiatry Neurosci., 28, 5 (2003).
[10] N. Perroud, CNS Drugs., 25, 459 (2011).
[11] Y. Wang, H. Xu, J. Zhang, G. Li, Sensors., 8, 2043 (2008).
 [12] F. M. Alipour, etal., Int J New Chem., 10, 197 (2023).
[13] B. J. Privett, et al., Anal Chem., 82, 4723 (2010).
[14] R. Farahani, T. Madrakian, A. Afkhami, Int J New Chem., 9, 383 (2023).
[15] J. Paier, M. Marsman, G. Kresse, J Chem Phys., 127, 2 (2007).
[16] M. R. Sameti, M. B. Naghibi. Int J New Chem., 11, 15 (2023).
[17] R. Mousavi, et al., Int J New Chem., 10, 268 (2023).
 [18] A. E. Frisch, R. E. Plata, D. A. Singleton. Gaussian 09W Reference. J Am Chem Soc. 137, 3811 (2009).
[19]. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M. a., Cheeseman J.R., [1]. Scalmani G., Barone V., Petersson G. a., Nakatsuji H., Li X., Caricato M., Marenich  a. V., Bloino J., Janesko B.G., Gomperts R., Mennucci B., Hratchian H.P., Ortiz J. V., Izmaylov  a. F, Sonnenberg J.L., Williams, Ding F., Lipparini F., Egidi F., Goings J., Peng B., Petrone A., Henderson T., Ranasinghe D., Zakrzewski V.G., Gao J., Rega N., Zheng G., Liang W., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Throssell K., Montgomery J.r. J. a., Peralta J.E, Ogliaro F., Bearpark M.J., Heyd J.J., Brothers E.N., Kudin K.N., Staroverov V.N., Keith T. a., Kobayashi R., Normand J., Raghavachari K., Rendell  a. P, Burant JC, Iyengar S.S., Tomasi J., Cossi M., Millam J.M., Klene M., Adamo C., Cammi R., Ochterski J.W., Martin R.L., Morokuma K., Farkas O., Foresman J.B., Fox D.J. G16_C01. 2016. p. Gaussian 16, Revision C.01, Gaussian, Inc., Wallin.
[20]. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Fox, D. J. (2009). Gaussian 2009. Revision A2.
[21] M. R. Jalali Sarvestani, R. Ahmadi, Asian J Nanosci Mater., 3, 103 (2020).
[22] GaussView, Version 6.1, Roy Dennington, Todd A. Keith, and John M. Millam, Semichem Inc., Shawnee Mission, KS, (2016).
[23] S. Melchor, J. A. Dobado, J. Chem. Inf. Comput. Sci, 44, 1639 (2004).