Computational assessments of 5-Fluorocytosine (Flucytosine) antifungal adsorption onto a fullerene oxide nanocage for engineering a potential drug delivery platform
نویسندگان
1 Faculty of Pharmacy, Middle East University, Amman 11831, Jordan
2 Department of Engineering and Applied Sciences, Azerbaijan State University of Economics (UNEC), Baku, Azerbaijan
3 Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran
4 Department of Chemistry, Electronic Branch, Islamic Azad University, Tehran, Iran
5 Thunderbird School of Global Management, Arizona State University, Tempe Campus, Phoenix, Arizona 85004, USA
6 Ahl Al Bayt University, Karbala, Iraq
7 Faculty of Engineering, Tarsus University, Tarsus, Türkiye
doi
10.22034/crl.2025.512441.1561چکیده
Computational assessments of 5-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.
