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An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
(Elsevier, 2024) Saadh, M. J.; Abdulraheem, M. N.; Ahmed, H. H.; Mohammed, S. J.; Alwan, M.; Ali, A. Y.; Karimov, D. A.
By various importance of paracetamol (PMOL) drug adsorption from environmental issues to drug overdose abasement, the current work was done to recognize the capability of an iron-encapsulated boron carbide (FBC) nanocage for working as a suitable adsorbent. Density functional theory (DFT) calculations were performed to stabilize the structures for being analyzed regarding the structural and electronic features. Accordingly, the results indicated a higher strength of formation for the PMOL@FBC complex in comparison with the PMOL@BC complex. Additionally, the variations of molecular orbital features indicated a higher sensitivity of detection of PMOL substance by the assistance of FBC nanocage. As a final remark, this claim the iron-encapsulation yielded an enhanced boron carbide nanocage for better adsorbing the paracetamol drug was affirmed by both of structural and electronic analyses revealing the importance of iron-encapsulation for approaching a better result of PMOL drug adsorption by the assistance of FBC nanocage.