Background: Volatile organic compounds (VOCs) have been shown as promising biomarkers for hepatocellular carcinoma (HCC) diagnosis. We aimed to investigate the performance of VOCs for diagnosing early-stage HCC in patients at-risk for HCC.
Methods: VOCs were identified in exhaled breath samples collected from 87 early-stage HCC patients, 90 cirrhotic patients, and 72 HBV-infected patients using thermal desorption-gas chromatography/field-asymmetric ion mobility spectrometry. The VOC levels were compared between the three groups. An association between VOCs and HCC was determined using logistic regression analysis. Diagnostic performance of VOCs was estimated using the AUROC and compared to serum alpha-fetoprotein (AFP).
Results: The levels of acetone monomer, dimethyl sulfide, 1,4-pentadiene, isopropyl alcohol, and acetone dimer were significantly different between the three groups. After adjusting for liver function test and AFP, acetone dimer was significantly associated with HCC. Acetone dimer significantly outperformed AFP with 86.2 % vs. 61.2 % sensitivity, 87.6 % vs. 66.2 % specificity, 86.9 % vs. 63.5 % for accuracy, and AUROC of 0.908 vs. 0.665, p = 0.007, <0.001, <0.001, and 0.001, respectively, for differentiating between HCC and cirrhosis.
Conclusion: Acetone showed a better performance than AFP for diagnosing early HCC in at-risk patients. Further studies to validate the utility of VOCs as an HCC surveillance tool are needed.
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http://dx.doi.org/10.1016/j.cca.2024.117831 | DOI Listing |
J Chem Inf Model
January 2025
Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, Irvine, California 92697, United States.
Atomic polarizabilities are considered to be fundamental parameters in polarizable molecular mechanical force fields that play pivotal roles in determining model transferability across different electrostatic environments. In an earlier work, the atomic polarizabilities were obtained by fitting them to the B3LYP/aug-cc-pvtz molecular polarizability tensors of mainly small molecules. Taking advantage of the recent PCMRESPPOL method, we refine the atomic polarizabilities for condensed-phase simulations using a polarizable Gaussian Multipole (pGM) force field.
View Article and Find Full Text PDFMolecules
January 2025
Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., 1111 Budapest, Hungary.
A series of α-hydroxy-alkylphosphonates and α-hydroxy-alkylphosphine oxides were synthesized by the Pudovik reaction of acetaldehyde and acetone with dialkyl phosphites or diarylphosphine oxides. The additions were performed in three different ways: in liquid phase using triethylamine as the catalyst (1), on the surface of AlO/KF solid catalyst (2), or by a MW-assisted NaCO-catalyzed procedure (3). In most of the cases, our methods were more efficient and more robust than those applied in the literature.
View Article and Find Full Text PDFBiosci Biotechnol Biochem
November 2024
Research Lab, Production Support Department, TORAYA Confectionery Co. Ltd., Gotemba-shi, Shizuoka, Japan.
Adzuki beans (Vigna angularis) are major legumes in East Asia, commonly used in traditional Japanese confections in the form of a paste. Although various types of polyphenols are present in seed coats, there are no reports on the diffusion of polyphenols to cotyledons during boiling. This study revealed that oligomeric polyphenols-such as dimeric and more proanthocyanidins-diffused more easily from seed coats to cotyledons than monomeric polyphenols-such as (+)-catechin and (-)-epicatechin-during heating.
View Article and Find Full Text PDFDent Mater
November 2024
Departament of Chemistry, Santa Catarina State University (UDESC), R. Paulo Malschitzki, 200, 89219-710, Joinville, SC, Brazil. Electronic address:
Many studies have demonstrated the excellent performance of 10-MDP (10-methacryloyloxydecyl dihydrogen phosphate) as a functional monomer for dental adhesive materials and as a primer for ceramic surfaces. Although adhesive performance is affected by the purity level of 10-MDP, this parameter is rarely described, and possible byproducts have been suggested in the literature, but have not been identified to date. The present study aims to present an accessible 10-MDP synthesis strategy with easily handled reagents and address the characterization challenges, especially in identifying byproducts.
View Article and Find Full Text PDFPharmaceutics
September 2024
Department of Biotechnology, Faculty of Applied Sciences, UCSI University, Cheras, Kuala Lumpur 56000, Malaysia.
Lipophilicity is an essential parameter of a compound that determines the solubility and pharmacokinetic properties that determine the transport of the drug to the molecular target. Dimers of dipyridothiazines are diazaphenothiazine derivatives exhibiting diverse anticancer potential in vitro, which is related to their affinity for histone deacetylase. In this study, the lipophilicity of 16 isomeric dipyridothiazine dimers was investigated theoretically and experimentally by reversed-phase thin-layer chromatography (RP-TLC) in an acetone-TRIS buffer (pH = 7.
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