Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study

Chioma B. Ubah, Martilda U. Akem, Innocent Benjamin, Henry O. Edet, Adedapo S. Adeyinka, Hitler Louis

Research output: Contribution to journalArticlepeer-review

Abstract

This study aims to elucidate the properties of aluminum nitrite nanotubes (AlNNT) encapsulated with phosphorus (P@AlNNT), sulphur (S@AlNNT), and silicon (Si@AlNNT) heteroatoms for use as biosensors for 5-hydroxyindoleacetic acid (5HIAA). It was considered an indicative biomarker for carcinoid tumors and investigated using the density functional theory (DFT) at the ωB97XD/def2svp level of theory. With adsorption energies of −0.009 eV, 0.055 eV, and 0.044 eV for 5HIAA_P@AINNT, 5HIAA_S@AINNT, and 5HIAA_Si@AINNT, respectively, the 5HIAA_P@AINNT was the only favorable system for adsorption of 5HIAA. According to the topological investigation, the hydrogen bond strength was in the order of 5HIAA_Si@AlNNT > 5HIAA_S@AlNNT > 5HIAA_P@AlNNT. This was also confirmed by NCI-RDG analysis. Regarding sensory parameters, as per the fraction of electron transfer, 5HIAA_S@AlNNT had the highest propensity to react with the sensor followed by 5HIAA_Si@AlNNT. The order of recovery time (τ) was recorded to be 5HIAA_P@AlNNT < 5HIAA_S@AlNNT < 5HIAA_Si@AlNNT. It was recorded that the systems 5HIAA_S@AlNNT and 5HIAA_Si@AlNNT had longer recovery times at 310 K when compared to their recovery times at 298 K. However, the system 5HIAA_P@AlNNT records a minute shorter recovery time at 298 K compared to its recovery time at 310 K. Results from molecular dynamic simulation reveal that 5HIAA_S@AlNNT and 5HIAA_Si@AlNNT are more thermally stable, which is necessary for reliable and accurate detection. System 5HIAA_P@AlNNT records the most favourable adsorption property and considerable sensing characteristics.

Original languageEnglish
JournalMolecular Systems Design and Engineering
DOIs
Publication statusAccepted/In press - 2024

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)
  • Biomedical Engineering
  • Energy Engineering and Power Technology
  • Process Chemistry and Technology
  • Industrial and Manufacturing Engineering
  • Materials Chemistry

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