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Potential of Aluminum Nitride Nanocone As a Chemical Sensor for Anticancer Drug Detection Publisher



Cao Y1 ; Farahmand M2 ; Fosshat S3 ; Rezaei S4 ; Pourmomen Arabi L5 ; Liu P6
Authors
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Authors Affiliations
  1. 1. School of Mechatronic Engineering, Xi'an Technological University, Xi'an, 710021, China
  2. 2. Central Laboratory of Kavian Petrochemical Company, Pars Special Zone, Asalouyeh, Iran
  3. 3. Department of Chemistry, College of Sciences, Shiraz University, Shiraz, 71454, Iran
  4. 4. Department of Molecular Sciences and Nanosystems, Faculty of Science and Technology of Bio and Nanomaterials, University of Ca’ Foscari, Venice, Italy
  5. 5. Department of Oral and Maxillofacial Medicine, Faculty of Dentistry, Tehran University of Medical Sciences, Tehran, Iran
  6. 6. Department of Chemical Science, Tulane University, New Orleans, 70118, LA, United States

Source: Computational and Theoretical Chemistry Published:2022


Abstract

The adsorption of temozolomide (TMZ) onto an aluminum nitride nanocone (AlNNC) was inspected via density functional theory (DFT) computations. The energy of adsorption for TMZ on the surface of the AlNNC was estimated to be approximately −17.88 kcal/mol. Owing to steric hindrance, an increase in the number of TMZ molecules resulted in less negative adsorption energy values per molecule. In this study, we proposed an electrostatic interaction as the mechanism between TMZ and the AlNNC. After the adsorption of TMZ onto the surface of the AlNNC, the electrical conductivity of this nanocone increased dramatically by approximately 41.98 %, showing that it can be used as a drug detector. Moreover, the AlNNC-TMZ complex has higher stability in water according to solvation energy calculations. Finally, based on our results, the AlNNC could selectively detect TMZ moieties among environmental contaminants. © 2021 Elsevier B.V.
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