Coronene Surface for Delivery of Favipiravir: Computational Approach

ABSTRACT

Delivery of pharmaceutical compounds has been always an important issue to be solved by appropriate methodologies. In this regard, coronene surface was investigated in this work for possible delivery of favipiravir (FAV) as a well-known drug for medication of COVID-19 pandemic. To this aim, density functional theory (DFT) calculations were performed to explore surfaces of two representative carbon coronene (C) and boron nitride coronene (BN) models for adsorption of FAV drug. Consequently, complex formations of FAV@C and FAV@BN were examined using the computed molecular and atomic parameters. The results indicated that the FAV could interact with both of C and BN surfaces, but with better favorability of FAV@BN complex formation in comparison with FAV@C complex formation. Additionally, molecular orbitlas features indicated that the electronic behavior of FAV@BNC complex could be close to the original FAV in contrast with the results of FAV@CC complex. The evaluated diagrams of density of states (DOS) showed benefit of the employed models for sensor applications. The obtained features of quantum theory of atoms in molecule (QTAIM) affirmed formations interactions between substances and their strengths. Finally, FAV@BN complex was proposed as proper compound for further investigations of drug delivery processes.