Assessment of metals in detection of TB biomarkers: Novel computational approach

被引：10

作者：

Ray, Rupashree S. ^{[1
]}

Sarma, Biplab ^{[1
]}

Mohanty, Swomitra ^{[1
,2
]}

Prisbrey, Keith ^{[1
]}

Misra, Mano ^{[1
,2
]}

机构：

[1] Univ Utah, Met Engn, Salt Lake City, UT 84112 USA

[2] Univ Utah, Chem Engn, Salt Lake City, UT 84112 USA

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2015年 / 161卷

关键词：

Computational techniques; Ab initio calculations; Electronic structure; Nanostructures; DFT; TIO2 NANOTUBE ARRAYS; SINGLE-STEP ANODIZATION; AB-INITIO; CONTINUUM; RUTILE;

D O I：

10.1016/j.matchemphys.2015.04.018

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Computational approach has been applied for the identification of suitable metal ions that can be functionalized on titania (TiO2) nanotubes for possible application as a detection assembly for detecting different pathogenic conditions present in the human body such as tuberculosis. B3LYP Density functional calculations are performed to quantify the binding affinity of a set of metal ions of different valency such as: monovalent: Lilt Cul+, divalent: Fe2+, Ni2+, Cr2+, Co2+, Ca2+, Mg2+, Zn2+, Cu2+ trivalent: In3+, Co3+, Fe3+, Al3+, Cr3+ for the biomarker molecules such as methyl phenylacetate, methyl p-anisate, methyl nicotinate, and o-phenyl anisole that are responsible for the detection of tuberculosis. Also a quantitative analysis has been discussed by addressing the selectivity of metals towards the biomarkers in presence of volatile organic compounds commonly present in human breath. Present study shows that among the trivalent and divalent metal ions considered in this work, Al3+ and Cu2+ selectively shows a relatively higher binding affinity towards the above biomarker molecules in presence of volatile organic compounds. The result from this study can be used for the fabrication of sensing system (metal functionalized TiO2-nanotube) for the detection of tuberculosis which is currently undergoing in our research group. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：1 / 8

页数：8

共 32 条

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