A computational study on the mercaptopurine drug interaction with aluminum nitride nanostructures: analyzed by Marcus theory of electron-transfer · Alnoor Digital Repository

Title: A computational study on the mercaptopurine drug interaction with aluminum nitride nanostructures: analyzed by Marcus theory of electron-transfer
Abstract: We analyzed the mercaptopurine adsorption on AlN nanostructures consisting of zero-dimensional nanoclusters, one-dimensional nanotubes, and two-dimensional nanosheets using calculations based on density functional theory (DFT). The adsorption energy, energy band gap, fluctuations in the energy band gap, charge transfers, and types of interactions that take place after mercaptopurine is adsorbed on the AlN nanostructures have all been calculated using DFT. The results show MP adsorption energies on AlN nanoparticles are −4.22, −5.95, and −8.70 eV. In this situation, MP molecules have been drawn to the surface due to the higher adsorption energies available on the AlN nanosheet (a process known as chemisorption). The Atoms in Molecules inquiry was conducted to learn more about and better comprehend the binding properties of the investigated AlN nanostructures utilizing mercaptopurine. Our findings indicate the mercaptopurine/AlN nanosheet bonding’s electrostatic properties. Additionally, the electrical conductivity of the AlN nanostructures increases whenever mercaptopurine is adsorbed on them. This shows that the AlN nanoparticles might function as chemical sensors and offer an electrical signal in mercaptopurine. The following is the order of sensitivity: AlN nanosheet > AlN nanotube > AlN nanocluster. The outcomes indicate that the nanosheet has the most potential for mercaptopurine detection among the AlN nanostructures.
Scientific Type: غير معروف
Link: https://www.tandfonline.com/doi/full/10.1080/07391102.2023.2275180
Journal volume: vol.41,No.20
Collaboration type: مشترك
Publish Date: November 1, 2023
Participated Universities (Publication): Alnoor University
Scopus status: In Scopus
Scopus index year: 2 023
Scopus quarter: 1
Scopus citation score: 9.399999619
Clarivate status: In Clarivate
Clarivate index year: 2 023
Clarivate impafact: 5.235000134
Pub. Med. status: In PubMed
Author (Publication): زهراء صباح غانم سعدالله
Journal (Publication): Journal of Biomolecular Structure and Dynamics
Publisher (Publication): Taylor & Francis
ISSN: 0739-1102
Country (Publication): United kingdom
Country type: عالمية
College (Publication): College of Pharmacy
Departement (Publication): Department of Pharmacy