Pecho, Renzon Daniel CosmeHajali, NarjesTapia-Silguera, Ruben DarioYassen, LaithAlwan, MariemJawad, Mahmood JasemCastro-Cayllahua, Fidel2025-03-172025-03-1720232210-271X1872-7999https://doi.org/10.1016/j.comptc.2023.114240https://hdl.handle.net/20.500.13099/2211The Avigan antiviral drug adsorption by an oxidized form of a graphene flake; so called Ovalene, was investi-gated using density functional theory calculations to provide molecular insights into the sensing functions of targeted drug delivery issues. The features and stabilized models of Ovalene and Avigan and their three inter-acting Avigan@Ovalene complexes were obtained. Inter-molecular and intra-molecular communications were found among the models, in which the intra-molecular communications inside Avigan were observed as a pre-ventive factor for formations of strong complexes. Hence, the complex with a weaker intra-molecular interaction was placed at the highest adsorption strength level and that one with a stronger intra-molecular interaction was placed at the lowest level. Based on the results, Ovalene was found as an expected Avigan drug carrier with suitable recovery time and conductance rate to provide a sensing function. Consequently, Avigan@Ovalene complexes were proposed for further investigations regarding the targeted drug delivery issues.eninfo:eu-repo/semantics/closedAccessDFTDrug adsorptionGrapheneNanostructureSensorSurface modificationArticle10.1016/j.comptc.2023.1142401227Q3WOS:0010476419000012-s2.0-85165561863Q2