Examination of the adsorption mechanism of procarbazine anti-cancer drug onto the functionalized GaN nano-tube as a drug delivery vehicle: a DFT study

The impact of X-decoration (X = Si or In atom) on the procarbazine (PB) drug delivery performance of a GaN nano-tube (GaN-NT) was scrutinized using density functional theory calculations. The results demonstrated that the pristine GaN-NT was not a good choice for this drug delivery. Decoration of th...

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Bibliographic Details
Published in:Bulletin of materials science 2023-07, Vol.46 (3), p.160, Article 160
Main Authors: Sadeq, Lina Mohammed Jaafar, Kadhim, Mustafa M, Azeez, Nidaa Fadhil, Waleed, Ibraheem, Abdullaha, Sallal A H, Hachim, Safa K, Awiz, Ali Saeed, Rheima, Ahmed Mahdi
Format: Article
Language:English
Subjects:
Adsorption
Atomic structure
Bonding
Carbon
Chemistry and Materials Science
Decoration
Density functional theory
Drug delivery systems
Drugs
Energy
Engineering
Materials Science
Quantum dots
Reaction mechanisms
Toxicity
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Summary:The impact of X-decoration (X = Si or In atom) on the procarbazine (PB) drug delivery performance of a GaN nano-tube (GaN-NT) was scrutinized using density functional theory calculations. The results demonstrated that the pristine GaN-NT was not a good choice for this drug delivery. Decoration of the Si and In atoms into the structure of the GaN-NT led to an increase in the Ad-E of PB from − 6.6 to − 29.1 and − 32.3 kcal mol −1 , respectively. Based on the analysis of the partial density of states, the X atom considerably contributed to the generation of the virtual orbitals of the X-decorated GaN-NT, which showed that this atom was suitable for nucleophilic attack compared to the Ga atoms. Finally, the adsorption performance and capacity of PB increased after decorating X, which made the GaN-NT more suitable for drug delivery. A mechanism of drug release was introduced in cancerous tissues, which showed that in cancerous cells with low pH, PB was significantly protonated, which led to the separation of PB from the X@GaN-NT surface. The reaction mechanism of PB with the GaN-NT changed from covalent bonding in the natural environment to H-bonding in cancer cells with acidity.
ISSN:0973-7669
0250-4707
0973-7669
DOI:10.1007/s12034-023-02979-3