Computational assessments of sumanene-hydroxyurea conjugations for proposing a novel drug design and delivery platform

Abstract

Sumanene-hydroxyurea (SUM-HYD) conjugations were assessed based on the density functional theory (DFT) computational assessments for proposing a novel drug design and delivery platform. The structural geometry optimizations and electronic molecular orbital features evaluations were done to assess the investigated systems. The results indicated the existence of a semi-cup-like structure for the SUM counterpart, in which the in-side and out-side of the surface structure were participated in interactions with the HYD counterpart to yield the SHi and SHo complexes of SUM-HYD conjugation. The existence of interactions were analyzed and the models were assessed based on the involving interactions and the finally obtained configurations revealed a better suitability of the SHo conjugation in comparison with the SHi conjugation. Additionally, the electronic molecular orbital features indicated a lower hardness for the SHi conjugation even in comparison with the singular HYD substance. Furthermore, the models were recognizable by the SUM sensing functions towards the HYD drug substance. Assessing the impacts of water and ethanol media on the Gibbs free energy of SUM-HYD conjugations indicated the stability of models in both media with a priority of water medium. As a result, the models were stabilized and their features indicated benefits of formations of such SUM-HYD conjugated systems for approaching a novel drug design and delivery platform.

Keywords

• Density functional theory
• Drug delivery
• Hydroxyurea
• Molecular interaction
• Sumanene