Iranian Journal of Chemistry

Iranian Journal of Chemistry

Review on interactions of anticancer inorganic drugs and nano-structures by computational methods

Document Type : Original Article

Author
Reza Ghiasi
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
10.22036/cr.2025.472468.1256
Abstract
In this paper, density functional theory studies of anticancer inorganic drugs, cisplatin and titanocene dichloride, with nano-structures have been reviewed. Interaction energy values between two fragments were computed in gas and solution phases. Interaction effect on the structure and properties of one of the fragments were investigated. Solvent effect on the interaction energy, solvation energy, dipole moment of the complexes was calculated. Dependencies of the computed values on various solvent polarity function were illustrated. Appropriated computational tools were used to explorations of the interactions between fragments, for instance, quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI) and Independent gradient model analysis based on Hirshfeld partition of molecular density (IGMH). Charge transfer values were computed with electrophilicity-based charge transfer (ECT)and charge decomposition analysis methods.Computational investigation of the interaction of nanostructures from the carbon family such as C20 and the family of X12Y12 nanocages (X = B, Al, Y = N, P) with two families of mineral anticancer drugs, cisplatin and titanocene dichloride, showed the interactions Between the pieces in the obtained complexes, it is possible to carry the drug and then release it easily.

Graphical Abstract

Review on interactions of anticancer inorganic drugs and nano-structures by computational methods
Keywords
anticancer inorganic drugs
nano-structures
solvent effect
polarity solvent functions

Subjects

[1] I. Giacomini, E. Ragazzi, G. Pasut, M. Montopoli, Int. J. Mol. Sci. 21, 937 (2020).
[2] F.-Y. Wang, X.-M. Tang, X. Wang, K.-B. Huang, H.-W. Feng, Z.-F. Chen, Y.-N. Liu, H. Liang, Eur. J. Med. Chem. 155, 639 (2018).
[3] A. Magrez, S. Kasas, V. Salicio, N. Pasquier, J. W. Seo, M. Celio, S. Catsicas, B. Schwaller, L. Forro, Nano Lett. 6, 1121 (2006).
[4] T.-E. Wang, Y.-H. Lai, K.-C. Yang, S.-J. Lin, C.-L. Chen, P.-S. Tsai, Antioxidants 9, 723 (2020).
[5] C. Federico, J. Sun, B. Muz, K. Alhallak, P.F. Cosper, N. Muhammad, A. Jeske, A. Hinger, S. Markovina, P. Grigsby, J. K. Schwarz, A. K. Azab, Int. J. Rad. Oncol. Bio. Phys. 109, 1483 (2021).
[6] P. Norouzi, R. Ghiasi, R. Fazaeli, Russ. J. Inorg. Chem. 65, 2053 (2020).
[7] S. Prylutska, I. Grynyuk, T. Skaterna, L. Drobot, N. Slobodyanik, O. Matyshevska, Biotechnologia Acta. 13, 45 (2020).
[8] M. A. González-López, E. M. Gutiérrez-Cárdenas, C. Sánchez-Cruz, J. F. Hernández-Paz, I. Pérez, J. J. Olivares-Trejo, O. Hernández-González, Cancer Nanotechnol. 11, 4 (2020).
[9] M. Rezazadeh, R. Ghiasi, S. Jamehbozorgi, J. Struct. Chem. 59, 245 (2018).
[10] A. Bergamo, P. J. Dyson, G. Sava, Coord. Chem. Rev. 360, 17 (2018).
[11] P. D. Braddock, T. A. Connors, M. Jones, A. R. Khokhar, D. H. Melzack, M. L. Tobe, Chem. Biol. Interact. 11, 145 (1975).
[12] D. Lebwohl, R. Canetta, Eur. J. Cancer 34, 1522 (1998).
[13] N. Sadeghi, R. Ghiasi, R. Fazaeli, S. Jamehbozorgi, J. Appl. Spect. 83, 909 (2017).
[14] R. Ghiasi, N. Parseh, J. Appl. Chem. Res. 8, 25 (2014).
[15] M. Coluccia, G. Natile, Anti-Cancer Agents Med. Chem. 7, 111 (2007).
[16] N. Sadeghi, R. Ghiasi, S. Jamehbozorgi, J. Struc. Chem. 59, 1791 (2018).
[17] R. Ghiasi, N. Sadeghi, J. Chin. Chem. Soc. 64, 934 (2017).
[18] P. Köpf-Maier, H. Köpf, Chem. Rev. 87, 1137 (1987).
[19] P. Köpf-Maier, H. Köpf, Bioinorg. Chem. Struct. Bond. 70, 103 (1988).
[20] M. J. Clarke, F. Zhu, D. R. Frasca, Chem. Rev. 99, 2511 (1999).
[21] X. Chen, L. Zhou, J. Mol. Struct.: THEOCHEM. 940, 45 (2010).
[22] P. Norouzi, R. Ghiasi, Mol. Phys. 118, e1781272 (2020).
[23] R. Teuber, R. Köppe, G. Linti, M. Tacke, J. Organomet. Chem. 545–546, 105 (1997).
[24] S. Fox, J. P. Dunne, D. Dronskowski, D. Schmitz, M. Tacke., Eur. J. Inorg. Chem. 3039 (2002).
[25] K. M. Kane, P. J. Shapiro, V. A, R. Cubbon, A. L. Rheingold, Organometallics 16, 4567 (1997).
[26] M. Tacke, L. T. Allen, L. Cuffe, W. M. Gallagher, Y. Lou, O. Mendoza, H. Müller-Bunz, F. J. K. Rehmann, N. Sweeney, J. Organomet. Chem. 689, 2242 (2004).
[27] F. J. K. Rehmann, L. P. Cuffe, O. Mendoza, D. K. Rai, N. Sweeney, K. Strohfeldt, W. M. Gallagher, M. Tacke, Appl. Organomet. Chem. 19, 293 (2005).
[28] R. Ghiasi, M. Shabani, J. Appl. Chem. Res. 9, 7 (2015).
[29] J. H. Liu, L. Cao, P. G. Luo, S. T. Yang, F. Lu, H. Wang, M. J. Meziani, S. A. Haque, Y. Liu, S. Lacher, ACS Appl. Mater. Interfaces 2, 1384 (2010).
[30] T. Y. Zakharian, A. Seryshev, B. Sitharaman, B. E. Gilbert, V. Knight, L. J. Wilson, J. Am. Chem, Soc. 127, 12508  (2005).
[31] B. Chan, J. Phys. Chem. A 124, 6688 (2020).
[32] S. Prylutska, R. Panchuk, G. Gołuński, L. Skivka, Y. Prylutskyy, V. Hurmach, N. Skorohyd, A. Borowik, A. Woziwodzka, J. Piosik, Nano Res. 10, 652 (2017).
[33] D. Golberg, Y. Bando, K. Kurashima, T. Sato, Scr. Mater. 44, 1561 (2001).
[34] M. Bottini, S. Bruckner, K. Nika, N. Bottini, S. Bellucci, A. Magrini, A. Bergamaschi, T. Mustelin, Toxicol. Lett. 160, 121 (2006).
[35] S. Onsori, E. Alipour, J. Mol. Graph. Model. 79, 223 (2018).
[36] M. Shabani, R. Ghiasi, K. Zare, R. Fazaeli, Main Group Chem. 20, 345 (2021).
[37] M. B. Javan, A. Soltani, Z. Azmoodeh, N. Abdolahi, N. Gholami, RSC Adv. 6, 104513 (2016).
[38] H. Zhua, C. Zhao, Q. Cai, X. Fu, F. R. Sheykhahmad, Inorg. Chem. Commun. 114, 107808 (2020).
[39] S. Kaviani, S. Shahab, M. Sheikhi, V. Potkin, H. Zhou, Comput. Theo. Chem. 1201, 113246 (2021).
[40] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalman, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, in, Gaussian, Inc., Wallingford CT, 2009.
[41] R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys. 72, 650 (1980).
[42] A. D. McLean, G. S. Chandler, J. Chem. Phys.  72, 5639 (1980).
[43] A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
[44] P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
[45] P. J. Hay, W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
[46] A. Karton, M. A. Iron, M. E. V. D. Boom, J. M. L. Martin, J. Phys. Chem. A 109, 5454 (2005).
[47] A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
[48] D. Rappoport, F. Furche, J. Chem. Phys. 133, 134105 (2010).
[49] D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990).
[50] Y. Zhao, D. G. Truhla, J. Phys. Chem. A 110, 5121 (2006).
[51] A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
[52] J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
[53] O. A. Vydrov, G. E. Scuseria, J. P. Perdew, J. Chem. Phys. 126, 154109 (2007).
[54] O. A. Vydrov, G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006).
[55] S. Grimme, J. Comput. Chem. 25, 1463 (2004).
[56] O. A. Vydrov, J. Heyd, A. Krukau, G. E. Scuseria, J. Chem. Phys. 125, 074106 (2006).
[57] J. D. Chai, M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008).
[58] J. Padmanabhan, R. Parthasarathi, V. Subramanian, P. K. Chattaraj, J. Phys. Chem. A. 111, 1358 (2007).
[59] R. G. Pearson, J. Org. Chem. 54, 1430 (1989).
[60] R. G. Parr, R. G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983).
[61] P. Geerlings, F. D. Proft, W. Langenaeker, Chem. Rev. 103, 1793 (2003).
[62] R. G. Parr, L. Szentply, S. Liu, J. Am. Chem. Soc. 121, 1922 (1999).
[63] R. G. Parr, W. Yang, Density functional Theory of Atoms and Molecules, Oxford University Press, Oxford, New York, 1989.
[64] T. Lu, F. Chen, J. Comp. Chem. 33, 580 (2012).
[65] S. Liua, J. Chem. Phys. 126, 244103 (2007).
[66] E. R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A. J. Cohen, W. Yang, J. Am. Chem. Soc. 132, 6498 (2010).
[67] T. Lu, Q. Chen, J. Comput. Chem. 43, 539 (2022).
[68] M. Xiao, T. Lu, J. Adv. Phys. Chem. 4, 111 (2015).
[69] J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 105, 2999 (2005).
[70] P. Suppan, J. Chem. Soc. Faraday Trans. 83, 495 (1987).
[71] E. G. McRae, J. Phys. Chem. 61, 562 (1957).
[72] V. Bekarek, A. Mikulecka, Collect. Czech. Chem. Commun. 43, 2879 (1978).
[73] T. Kim, H. Park, J. Mol. Graph. Model. 60, 108 (2015).
[74] Z. Kazemi, R. Ghiasi, S. Jamehbozorgi, J. Struct. Chem, 59, 1044 (2018).
[75] R. Ghiasi, A. Valizadeh, Main Group Chem. 21, 43 (2022).
[76] R. Ghiasi, R. Emami, M. V. Sofiyani, Phosphorous Sulfur Silicon Relat. Elem. 196, 751 (2021).
[77] A. Solgi, R. Ghiasi, S. Baniyaghoob, Int. Nano. Dimen. 14, 219 (2023).
[78] R. Ghiasi, A. Valizadeh, Results Chem. 5, 100768 (2023).
[79] R. Ghiasi, M. Rahimi, R. Ahmadi, J. Struct. Chem. 61, 1681 (2020).
[80] M. Shabani, R. Ghiasi, K. Zare, R. Fazaeli, Russ. J. Inorg. Chem. 65, 1726 (2020).
[81] R. Ghiasi, M. V. Sofiyani, R. Emami, Biointer. Res. Appl. Chem. 11, 12454 (2021).
[82] R. Ghiasi, M. Rahimi, Main Group Chem. 20, 19 (2021).
[83] R. Ghiasi, M. Nikbakht, A. Amiri, Inorg. Chem. Commun. 164, 112446 (2024).
 

  • Receive Date 10 August 2024
  • Revise Date 03 March 2025
  • Accept Date 04 March 2025