First-Principles Investigation of Au-Cluster Decorated Black Phosphorene for VOC Biomarker Detection in Prostate Cancer

  • Abstract
  • Literature Map
  • Similar Papers
Abstract
Translate article icon Translate Article Star icon
Take notes icon Take Notes

Abstract This study focuses on computational design of efficient and selective nanosensors for detecting prostate cancer related volatile organic compound (VOC) biomarkers. Density functional theory was employed to investigate the adsorption behaviour of three VOCs, furan (C4H4O), p-Xylene (C8H10), and 2-butanone (C4H8O), on pristine BP and Au cluster decorated black phosphorene (AunBP) by evaluating electronic characteristics, adsorption energies, and sensing performance. The stability of the system was evaluated through formation energy calculations, yielding values of approximately -5 eV for Auₙ (n = 1, 2, 3) decorated BP, indicating high energetic stability. Among these, Aun@BP exhibited the strongest interactions, with Au₂@BP showing higher adsorption energies of -2.39 and -1.42 eV for furan and 
p-xylene, respectively. In contrast, for 2-butanone, Au₁@BP exhibited the highest adsorption energy of -0.59 eV. These strong adsorption interactions significantly influence the electronic properties of the system, as reflected in the work-function-based sensing characteristics. For Auₙ@BP, sensitivities of 15%, 12.3%, and 10% were obtained for 2-butanone, p-xylene, and furan, respectively. At an elevated temperature of 498 K, all VOC adsorbed Auₙ@BP systems exhibited nanosecond-scale recovery times under visible and UV lights, confirming high sensitivity and excellent reusability.

Similar Papers
  • Research Article
  • Cite Count Icon 29
  • 10.1016/s0022-5347(05)63932-8
Prostate Specific Antigen and Human Glandular Kallikrein 2 in Early Detection of Prostate Cancer
  • Feb 1, 2003
  • Journal of Urology
  • Guram Karazanashvili + 1 more

Prostate Specific Antigen and Human Glandular Kallikrein 2 in Early Detection of Prostate Cancer

  • Research Article
  • Cite Count Icon 52
  • 10.1016/j.urology.2009.02.016
Critical Appraisal of Prostate-specific Antigen in Prostate Cancer Screening: 20 Years Later
  • Apr 17, 2009
  • Urology
  • Kenneth J Pienta

Critical Appraisal of Prostate-specific Antigen in Prostate Cancer Screening: 20 Years Later

  • Research Article
  • Cite Count Icon 6
  • 10.22034/ecc.2021.269256.1126
Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach
  • Mar 1, 2021
  • Mahmoud Mirzaei + 3 more

Density functional theory (DFT) calculations were performed to investigate a nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer. To this aim, an oxidized model of C20 fullerene (OC) was chosen as the surface for adsorbing each of five remarkable volatile organic compounds (VOC) biomarkers including hydrogen cyanide, methanol, methyl cyanide, isoprene, and 1-propanol designated by B1-B5. Geometries of the models were first optimized to achieve the minimum energy structures to be involved in further optimization of B@OC bi-molecular complexes. The relaxation of B counterparts at the surface of OC provided insightful information for capability of the investigated system for possible diagnosis of such biomarkers. In this case, B1 was placed at the highest rank of adsorption to make the strongest B1@OC complex among others whereas the weakest complex was seen for B4@OC complex. The achievement was very much important for differential detection of each of VOC biomarkers by the investigated OC nanocarbon. Moreover, the recorded infrared spectra indicated that the complexes could be very well recognized in complex forms and also among other complexes. As a final remark, such proposed nanocarbon-assisted biosensor could work for diagnosis of remarkable VOC biomarkers of lung cancer.

  • PDF Download Icon
  • Research Article
  • Cite Count Icon 12
  • 10.3390/cancers15041352
Canine-Inspired Chemometric Analysis of Volatile Organic Compounds in Urine Headspace to Distinguish Prostate Cancer in Mice and Men.
  • Feb 20, 2023
  • Cancers
  • Mark Woollam + 8 more

Canines can identify prostate cancer with high accuracy by smelling volatile organic compounds (VOCs) in urine. Previous studies have identified VOC biomarkers for prostate cancer utilizing solid phase microextraction (SPME) gas chromatography-mass spectrometry (GC-MS) but have not assessed the ability of VOCs to distinguish aggressive cancers. Additionally, previous investigations have utilized murine models to identify biomarkers but have not determined if the results are translatable to humans. To address these challenges, urine was collected from mice with prostate cancer and men undergoing prostate cancer biopsy and VOCs were analyzed by SPME GC-MS. Prior to analysis, SPME fibers/arrows were compared, and the fibers had enhanced sensitivity toward VOCs with a low molecular weight. The analysis of mouse urine demonstrated that VOCs could distinguish tumor-bearing mice with 100% accuracy. Linear discriminant analysis of six VOCs in human urine distinguished prostate cancer with sensitivity = 75% and specificity = 69%. Another panel of seven VOCs could classify aggressive cancer with sensitivity = 78% and specificity = 85%. These results show that VOCs have moderate accuracy in detecting prostate cancer and a superior ability to stratify aggressive tumors. Furthermore, the overlap in the structure of VOCs identified in humans and mice shows the merit of murine models for identifying biomarker candidates.

  • Research Article
  • Cite Count Icon 7
  • 10.4155/bio.14.180
Cancer diagnosis by breath analysis: what is the future?
  • Sep 1, 2014
  • Bioanalysis
  • Rafael A García-Muñoz + 2 more

Cancer diagnosis by breath analysis: what is the future?

  • Research Article
  • Cite Count Icon 16
  • 10.1016/j.urolonc.2013.01.003
Do racial disparities exist in the use of prostate cancer screening and detection tools in veterans?
  • Mar 15, 2013
  • Urologic Oncology: Seminars and Original Investigations
  • M'Liss A Hudson + 6 more

Do racial disparities exist in the use of prostate cancer screening and detection tools in veterans?

  • Front Matter
  • Cite Count Icon 6
  • 10.1016/j.juro.2015.01.065
Detection of Prostate Cancer in Urine by Dogs
  • Jan 14, 2015
  • Journal of Urology
  • Robert R Bahnson

Detection of Prostate Cancer in Urine by Dogs

  • Research Article
  • Cite Count Icon 1
  • 10.1088/1752-7163/ad6474
Volatile organic compounds in exhaled breath: a promising approach for accurate differentiation of lung adenocarcinoma and squamous cell carcinoma
  • Aug 5, 2024
  • Journal of Breath Research
  • Xian Li + 7 more

Lung cancer subtyping, particularly differentiating adenocarcinoma (ADC) from squamous cell carcinoma (SCC), is paramount for clinicians to develop effective treatment strategies. In this study, we aimed: (i) to discover volatile organic compound (VOC) biomarkers for precise diagnosis of ADC and SCC, (ii) to investigated the impact of risk factors on ADC and SCC prediction, and (iii) to explore the metabolic pathways of VOC biomarkers. Exhaled breath samples from patients with ADC (n= 149) and SCC (n= 94) were analyzed by gas chromatography-mass spectrometry. Both multivariate and univariate statistical analysis method were employed to identify VOC biomarkers. Support vector machine (SVM) prediction models were developed and validated based on these VOC biomarkers. The impact of risk factors on ADC and SCC prediction was investigated. A panel of 13 VOCs was found to differ significantly between ADC and SCC. Utilizing the SVM algorithm, the VOC biomarkers achieved a specificity of 90.48%, a sensitivity of 83.50%, and an area under the curve (AUC) value of 0.958 on the training set. On the validation set, these VOC biomarkers attained a predictive power of 85.71% for sensitivity and 73.08% for specificity, along with an AUC value of 0.875. Clinical risk factors exhibit certain predictive power on ADC and SCC prediction. Integrating these risk factors into the prediction model based on VOC biomarkers can enhance its predictive accuracy. This work indicates that exhaled breath holds the potential to precisely detect ADCs and SCCs. Considering clinical risk factors is essential when differentiating between these two subtypes.

  • Research Article
  • Cite Count Icon 424
  • 10.1016/s0022-5347(05)66083-1
PROSTATE CANCER DIAGNOSIS USING A SATURATION NEEDLE BIOPSY TECHNIQUE AFTER PREVIOUS NEGATIVE SEXTANT BIOPSIES
  • Jul 1, 2001
  • Journal of Urology
  • Christopher S Stewart + 3 more

PROSTATE CANCER DIAGNOSIS USING A SATURATION NEEDLE BIOPSY TECHNIQUE AFTER PREVIOUS NEGATIVE SEXTANT BIOPSIES

  • Research Article
  • Cite Count Icon 126
  • 10.1016/j.carbon.2019.12.010
Graphene and metal organic frameworks (MOFs) hybridization for tunable chemoresistive sensors for detection of volatile organic compounds (VOCs) biomarkers
  • Dec 16, 2019
  • Carbon
  • Tran Thanh Tung + 7 more

Graphene and metal organic frameworks (MOFs) hybridization for tunable chemoresistive sensors for detection of volatile organic compounds (VOCs) biomarkers

  • Research Article
  • Cite Count Icon 19
  • 10.1016/s0022-5347(05)65852-1
INTERVAL AFTER PROSTATE SPECIFIC ANTIGEN TESTING AND SUBSEQUENT RISK OF INCURABLE PROSTATE CANCER
  • Sep 1, 2001
  • Journal of Urology
  • Siu-Long Yao + 1 more

INTERVAL AFTER PROSTATE SPECIFIC ANTIGEN TESTING AND SUBSEQUENT RISK OF INCURABLE PROSTATE CANCER

  • Book Chapter
  • 10.1007/978-1-84800-217-3_12
Contrast-Enhanced Ultrasound for the Prostate
  • Jan 1, 2009
  • N Wondergem + 1 more

Imaging of the prostate can be performed using different imaging techniques and has several applications in the evaluation of benign and malignant prostate diseases. Many imaging techniques are used to detect and follow up abnormalities of the prostate such as prostatitis, abscesses, benign prostate hyperplasia, and prostate cancer, or to investigate symptoms that can be caused by the prostate such as hemospermia or male lower urinary tract symptoms (LUTS). Other utilities of prostate imaging are guidance of prostate biopsies or to support prostate cancer treatment using image-guided therapy. One of the most important applications for imaging of the prostate is the detection and staging of prostate cancer. The incidence of prostate cancer is globally increasing, and different disease stages of prostate cancer require different treatment modalities. 1 In 2007, an estimated 220,000 new prostate cancer cases will occur, and it will be the second leading cause of cancer death for men in the United States. 2 To prevent underor overtreatment as a consequence of incorrect staging, an accurate detection-staging cascade is necessary. Consequently an accurate detection-staging cascade will improve patient selection for the different existing treatment modalities resulting in better treatment outcomes. Sensitivity and specificity of the existing imaging techniques used to date to detect prostate cancer is low. Transrectal ultrasonography (TRUS) of the prostate is the most widely used technique for imaging of the prostate to detect cancer. Even in combination with digital rectal examination and prostate biopsies, however, the sensitivity of TRUS in detecting prostate cancer is low. Sextant transrectal ultrasoundguided biopsies are reported to have a sensitivity of 50–85% in the detection of prostate cancer. 3 O’Dowd et al. found that 26% of men with initial biopsies negative for prostate cancer showed positive biopsies for prostate cancer within 1 year after the first series. 4 That is why the search for more sensitive and specific imaging techniques for prostate cancer continues . The latest development in the detection and staging of prostate cancer is perfusion imaging of the prostate. Tumor growth is associated with angiogenesis, increased vascularity, and abnormal blood flow patterns because of an increased need of oxygen and nutrients due to expansive growth of malignant tissue. 5 Perfusion imaging is able to visualize these hemodynamic properties. This chapter is dedicated to the application of contrast-enhanced ultrasound of the prostate to improve detection, monitoring, treatment, and follow up of prostate cancer. We will address the following questions: What is the contribution of contrast-enhanced ultrasound for the detection and staging of prostate cancer? Can CEUS support the existing imaging modalities and what will future developments bring?

  • Research Article
  • Cite Count Icon 49
  • 10.3322/canjclin.45.3.148
How to use prostate-specific antigen in the early detection or screening for prostatic carcinoma.
  • May 1, 1995
  • CA: A Cancer Journal for Clinicians
  • M K Brawer

At present, increased early detection of prostate cancer appears to be the most feasible way to reduce cancer-related mortality. As a result significant efforts have been made to identify more men with curable cancer. This article reviews the role of serum prostate-specific antigen in an early detection or screening strategy and describes efforts to enhance the specificity of prostate-specific antigen testing.

  • Research Article
  • Cite Count Icon 83
  • 10.1016/j.crad.2013.03.030
Prostate MRI: Who, when, and how? Report from a UK consensus meeting
  • Jul 1, 2013
  • Clinical Radiology
  • A.P.S Kirkham + 15 more

Prostate MRI: Who, when, and how? Report from a UK consensus meeting

  • Research Article
  • 10.1039/d5nr01714a
Harnessing volatile organic compound biomarkers for early cancer detection: molecular to nanotechnology-based approaches.
  • Sep 25, 2025
  • Nanoscale
  • Nagavendra Kommineni + 10 more

Early-stage cancer diagnosis is considered a grand challenge, and even though advanced analytical assays have been established through molecular biology techniques, there are still clinical limitations. For example, low concentration of target biomarkers at early stages of cancer, background values from the healthy cells, individual variation, and factors like DNA mutations, remain the limiting factor in early cancer detection. Volatile organic compound (VOC) biomarkers in exhaled breath are produced during cancer cell metabolism, and therefore may present a promising way to diagnose cancer at the early stage since they can be detected both rapidly and non-invasively. However, there are challenges in VOC analysis, especially regarding standardization of sampling, necessity for preconcentration, and cancer-specificity of biomarkers. There are also additional challenges, including the design and development of highly sensitive miniaturized sensors that detect VOC biomarkers at low concentrations with minimum cost efforts. In the present article, we have reviewed the potential impact of VOCs in cancer detection in the context of traditional methods such as liquid biopsies, which are typically employed at advanced stages of cancer progression. Described ultrasensitive technologies such as gas chromatography-mass spectrometry (GC-MS) and electronic noses using a variety of nanomaterials have been considered as technologies for breath-based early cancer detection.

Save Icon
Up Arrow
Open/Close
  • Ask R Discovery Star icon
  • Chat PDF Star icon

AI summaries and top papers from 250M+ research sources.

Search IconWhat is the difference between bacteria and viruses?
Open In New Tab Icon
Search IconWhat is the function of the immune system?
Open In New Tab Icon
Search IconCan diabetes be passed down from one generation to the next?
Open In New Tab Icon