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[Display omitted] • THz spectra of three xanthine alkaloids (2.0–17.0 THz) were obtained using THz spectroscopy. • The accuracy of different computational methods in resolving the vibrational properties of xanthine alkaloids was evaluated. • Common and unique THz peaks of caffeine, theobromine, and theophylline were analyzed. • The correlation between their structural properties and characteristic absorption frequencies was investigated. Caffeine, theophylline and theobromine are representative xanthine alkaloids, commonly used as stimulants due to their effects on the central nervous system. Despite their similar molecular structures, they have different pharmacological effects, necessitating a rapid and accurate identification method. In this study, terahertz time-domain spectroscopy (THz-TDS) was used to measure the absorption spectra of these three xanthine alkaloids within the range of 2.0–17.0 THz. The characteristic absorption peaks were visualized and analyzed basing on the quantum chemical calculations using Hartree-Fock (HF), Møller–Plesset perturbation theory (MP2) and density functional theory (DFT). Caffeine exhibited unique absorption peaks at 4.24, 5.00, and 11.13 THz. Theophylline showed characteristic peaks at 9.25, 12.20, and 15.09 THz. While theobromine exhibited characteristic peaks at 4.45, 7.68, and 11.21 THz. The results demonstrate that combining THz-TDS with DFT calculation can non-destructively, efficiently, and accurately identify these xanthine alkaloids, and providing valuable information for further understanding their pharmacological functions. [ABSTRACT FROM AUTHOR]

This study investigates the effects of in vitro digestion on the antioxidant activity and release of phenolics, xanthine alkaloids, and L-theanine contents of matcha. It establishes digestibility values between 61.2–65.8%. Considering native matcha, the rutin content (303–479 µg/g) reached higher values than catechin (10.2–23.1 µg/g). Chlorogenic acid (2090–2460 µg/g) was determined as predominant. Rutin, quercetin, ferulic, ellagic, and caffeic acid were the least-released phenolics, and their remaining residues reached 76–84%. Protocatechuic, hydroxybenzoic acid, epigallocatechin, and epigallocatechin-3-gallate were the best-released phenolics, with the remaining residues under 1%. Caffeine, L-theanine, and theobromine contents in native matcha reached 16.1, 9.85, and 0.27 mg/g, respectively. Only caffeine (3.66–5.26 mg/g) and L-theanine (0.09–0.15 mg/g) were monitored in the undigested residue, representing 13 and 0.1% of the remaining part, respectively. A chemiluminescence assay showed that water-soluble antioxidants showed significant antioxidant activity in native matcha, while lipid-soluble compounds showed higher antioxidant activity in the undigested samples. Cinnamic and neochlorogenic acids were determined as the main contributors to the ACW values in the undigested matcha, epicatechin, and quercetin in the ACL fraction. The application of the digestion process reduced the antioxidant activity by more than 94%. SEM has proved specific digestion patterns of in vitro digestibility of matcha. [ABSTRACT FROM AUTHOR]

This study investigates the effects of in vitro digestion on the antioxidant activity and release of phenolics, xanthine alkaloids, and L-theanine contents of matcha. It establishes digestibility values between 61.2–65.8%. Considering native matcha, the rutin content (303–479 µg/g) reached higher values than catechin (10.2–23.1 µg/g). Chlorogenic acid (2090–2460 µg/g) was determined as predominant. Rutin, quercetin, ferulic, ellagic, and caffeic acid were the least-released phenolics, and their remaining residues reached 76–84%. Protocatechuic, hydroxybenzoic acid, epigallocatechin, and epigallocatechin-3-gallate were the best-released phenolics, with the remaining residues under 1%. Caffeine, L-theanine, and theobromine contents in native matcha reached 16.1, 9.85, and 0.27 mg/g, respectively. Only caffeine (3.66–5.26 mg/g) and L-theanine (0.09–0.15 mg/g) were monitored in the undigested residue, representing 13 and 0.1% of the remaining part, respectively. A chemiluminescence assay showed that water-soluble antioxidants showed significant antioxidant activity in native matcha, while lipid-soluble compounds showed higher antioxidant activity in the undigested samples. Cinnamic and neochlorogenic acids were determined as the main contributors to the ACW values in the undigested matcha, epicatechin, and quercetin in the ACL fraction. The application of the digestion process reduced the antioxidant activity by more than 94%. SEM has proved specific digestion patterns of in vitro digestibility of matcha.

Abstract: The host–guest interaction of caffeine in aqueous solutions has been achieved by using carbazole based imino-phenol receptors with oxopurines influences their fluorescence properties and can be exploited for ‘turn-ON’ fluorescence sensing of caffeine. This new fluorescent probe with high sensitivity and selectivity for detection and first time imaging of caffeine in living cells was developed in aqueous media. [Copyright &y& Elsevier]