Quantum Chemical Modeling of Three-Component System Cisplatin–Fullerenol–Quinine: HF-3c Quantum Chemical Modeling

Abstract

This study investigates rational approaches to the targeted delivery of chemotherapeutic drugs, with a focus on cisplatin, and explores methods to enhance their cytotoxic effects. The work presents results from computer modeling of the structural and electronic characteristics of quinine, fullerene, and cisplatin. Using quantum-chemical modeling with the HF-3c/MINIS/MINIS11(d)(Cl)/def2-SV(P)ECP(Pt) level of theory, and accounting for intermolecular interactions within the ORCA 5.03 software package, the electronic structure and binding energy of cisplatin, quinine, and fullerene adducts, as well as their threecomponent systems, were investigated. By analyzing the total energies of the systems and the calculated energy diagrams of the highest occupied and lowest unoccupied molecular orbitals for the initial components and the molecular ensembles they form, we concluded the most stable combinations. The study suggests a synergistic effect and outlines the potential use of the three-component system of cisplatin–quinine–fullerene C60(OH)24 in chemotherapy for oncology practice.