Interaction of cisplatin anticancer drug with C₂₀ bowl: DFT investigation

Article type: Research Article

Authors: Ghiasi, Reza^{a; *} | Valizadeh, Alireza^b

Affiliations: [a] Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran | [b] Department of Medical Nanotechnology, School of Advanced Technologies in Medicine, Tehran University of Medical Sciences

Correspondence: [*] Corresponding author: Reza Ghiasi, Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran. E-mail: [email protected].

Abstract: This study investigated the cisplatin (anticancer drug) interaction with C20 bowl and C20H10(Bowl) molecule including hydrogen-saturated with using mPW1PW91 functional. The stability of the various isomers of drug interaction with C20 bowl was investigated. The interaction energy values were estimated in these systems. Changes in the structural parameters and the frontier orbital energy and HOMO-LUMO gap values were evaluated. Charge transfer between fragments were shown with electrophilicity-based charge transfer (ECT). The Octanol–water partition coefficient (log P) and molecular volume (Vm) of these drug precursor molecules were studied. Also, Pt-C bond characterizations were illustrated using QTAIM analysis. The results showed that C20 bowl can be a promising nanocarrier for cisplatin anticancer drug.

Keywords: C₂₀ bowl, cisplatin drug, electrophilicity-based charge transfer (ECT), quantum theory of atoms in molecules (QTAIM) analysis

DOI: 10.3233/MGC-210076

Journal: Main Group Chemistry, vol. 21, no. 1, pp. 43-54, 2022