Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene

Abstract Heteroatom decorated C60 fullerenes have been extensively investigated as drug delivery vehicles and for the sensor applications. Henceforth, in the scope of this study, we examined the interaction between silicon doped C60 fullerene and Molnupiravir using density functional theory calculations. Stability assessments, reactivity parameters and structural properties were carried out by analyzing binding energies, frontier molecular orbitals and natural bond orbitals. Quantitative descriptions of atom–atom interactions were explained with quantum theory of atoms in molecules. The interactions were also monitored by examining the infrared spectrum and some diagnostic vibrational bands were identified. The results of calculations suggest that there are several interaction sites which silicon doped C60 & Molnupiravir system is quite stable and having moderate HOMO-LUMO gap energies for the purpose of possible sensor applications. The results of this study propose examples for the detection and the interaction of Molnupiravir with fullerene-based systems.