Computational assessments of ۵-Fluorocytosine (Flucytosine) antifungal adsorption onto a fullerene oxide nanocage for engineering a potential drug delivery platform

Computational assessments of ۵-Fluorocytosine (Flucytosine); so called FLUC, antifungal adsorption onto a fullerene oxide (FO) nanocage was done in this work for engineering a potential drug delivery platform. The formation of interacting FLUC@FO conjugated systems yielded two conformations and the structural and electronic features were evaluated to discuss the adsorption processes. Density functional theory (DFT) computations were done to obtain the required information. The results indicated that the idea of FLUC@FO conjugated system formation could be accessible with enhanced electronic features for the adsorbed FLUC antifungal substance. Additionally, the involving interactions showed significant roles for the formation of conjugated systems during the optimization processes. As a result, the achievements indicated favorable formations of FLUC@FO conjugations with enhanced electronic specifications of FLUC antifungal agent for engineering a potential drug delivery platform. In this regard, values of adsorption strengths and electronic specifications showed the benefits of employing the investigated system in a monitorable reversible drug delivery purpose.

کلیدواژه ها:

Adsorption ، Antifungal ، Conjugation formation ، Drug interaction ، Fullerene