Complex Formations of Favipiravir and BeO-Decorated Carbon Nanocones along with Quantum Processing

Abstract

To the need to develop theoretic treatments for infectious diseases, this work was performed based on quantum processes of complex formations of favipiravir (FAV) antiviral drug and a model of beryllium-oxygen (BeO)-decorated carbon nanocone (BOC). The models were stabilized, and their features were evaluated. Regarding the achievements of optimization calculations, eight models of FAV@BOC complexes were found to affirm the idea of such complex formation between the interacting substances. The models with O…Be, N…Be, and H…O interactions were found at higher strengths of adsorption in comparison with the models with F…Be interactions. Details of interactions indicated a level of physical adsorption for the FAV substance at the tip of the BOC substance with a dominant role of the BeO-decorated region for conducting the adsorption process. Additionally, molecular orbital features indicated significant changes from the singular to complex states, in which the models were able to be recognized based on measurements of such features. In this regard, formations of FAV@BOC complexes were achieved by the benefits of managing the future functions of adsorbed FAV substance, especially for approaching a desired drug delivery purpose. © 2022 by the authors.