Interaction of cisplatin anticancer drug with C20 bowl: DFT investigation

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.