Density functional theory assessments of an iron-doped graphene platform towards the hydrea anticancer drug delivery
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Sa
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Customizing an iron-enhanced graphene (FEGR) platform for the drug delivery of hydrea (HYD) anticancer was investigated in this work along with density functional theory (DFT) calculations. The required structural and electronic features were evaluated to learn details of adsorbing or sensing functions for the investigated systems. Seven configurations of interacting HYD@FEGR bimolecular complexes were stabilized based on the 3D configurations of interacting counterparts towards each other. The keto oxygen atom of HYD and the iron atom of FEGR were involving in the main interaction of complex formation yielding the highest stabilized formation of configuration-5 by the assistance of surrounding interactions. Detailed variations of models were monitored by the electronic features of different states in correspondence with the frontier molecular orbitals to detect the communication mechanism of HYD counterpart and the enhanced FEGR platform through the formation of HYD@FEGR bimolecular complexes. In this regard, the models were known by their characteristic structural and electronic specifications for approaching the adsorbing or sensing function of FEGR towards the HYD anticancer drug delivery. Additionally, the water-solvated thermochemistry results indicated benefits of HYD@FEGR bimolecular complexes for working in the water medium. Finally, the achievements of this work indicated a customized FEGR platform for the drug delivery of HYD anticancer.
Açıklama
Anahtar Kelimeler
Anticancer, DFT calculations, Drug delivery, Enhanced graphene, Hydrea
Kaynak
Diamond and Related Materials
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
141
