question: Electronic structure analysis of bimolecular formation of favipiravir (Fav) and a representative model of boron-nitrogen-carbon (BNC) cage was performed in this work for providing more insightful information regarding the drug delivery purposes by the importance of Fav drug for medication of COVID-19. To achieve the purpose of this work, density functional theory (DFT) calculations were carried out to obtain the stabilized structures and corresponding molecular and atomic scale descriptors. Six models of BNC-Fav complexes were obtained reading the participation of different atomic positions of Fav to interactions with the BNC cage surface. The results yielded BNC-Fav2 at the highest strength and BNC-Fav4 at the lowest strength of bimolecular formations. Molecular orbital–related features and atomic scale quadrupole coping constants all revealed that BNC-Fav2 complex could be proposed for employing in drug delivery process by managing the loaded Fav contribution to future interactions.