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

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