Herein is the first reported conceptual density functional theory (DFT) investigation of the purine alkaloid theacrine and the comparison of quantum chemical properties to the closely related stimulant caffeine. DFT g...Herein is the first reported conceptual density functional theory (DFT) investigation of the purine alkaloid theacrine and the comparison of quantum chemical properties to the closely related stimulant caffeine. DFT global chemical reactivity descriptors (chemical hardness/softness, chemical potential/ electronegativity, and electrophilicity) and local reactivity descriptors (Fukui functions and dual descriptor) were calculated for both compounds using Spartan ‘16 software. All calculations were carried out at the B3LYP/6-31G* level of theory. Reactivity analysis of the Fukui dual descriptor calculations reveals sites of nucleophilic and electrophilic attack. The results provide a solid chemical foundation for understanding how theacrine interacts with cellular systems.展开更多
Tbeacrine （1,3,7,9-tetramethyluric acid）, a purine alkaloid similar to caffeine in its chemical structure, is isolated from edible Camellia assamica vat. kucha and has various pharmacological activities including hy...Tbeacrine （1,3,7,9-tetramethyluric acid）, a purine alkaloid similar to caffeine in its chemical structure, is isolated from edible Camellia assamica vat. kucha and has various pharmacological activities including hypnotic effects, anti-depressant effects, anti-inflammatory and analgesic effects, and a protective effect against stress-provoked liver damage. A rapid and simple assay is required to quantify theacrine in biological samples for pharmacokinetic studies in small animals. This study aimed to establish an enzyme-linked immunosorbent assay （ELISA） for theacrine quantification in blood. Herein, we successfully obtained monoclonal antibodies （MAbs） against theacrine, MAbs C11B5, and developed an ELISA method for the fast determination of theacrine in mouse blood. The range for calibration of theacrine by ELISA was 0.156-100 μg mL-1. The half maximum inhibitory concentration （IC50） value was 1.55 μg mL-1. The ELISA method lays a good foundation for the further research.展开更多
文摘Herein is the first reported conceptual density functional theory (DFT) investigation of the purine alkaloid theacrine and the comparison of quantum chemical properties to the closely related stimulant caffeine. DFT global chemical reactivity descriptors (chemical hardness/softness, chemical potential/ electronegativity, and electrophilicity) and local reactivity descriptors (Fukui functions and dual descriptor) were calculated for both compounds using Spartan ‘16 software. All calculations were carried out at the B3LYP/6-31G* level of theory. Reactivity analysis of the Fukui dual descriptor calculations reveals sites of nucleophilic and electrophilic attack. The results provide a solid chemical foundation for understanding how theacrine interacts with cellular systems.
基金funds including the National Natural Science Foundation of China (Nos.81473590,No.81274115,No.81473119)China-Japan Friendship Hospital Youth Science and Technology Excellence Project (No.2014-QNYC-B-10)+1 种基金Program for New Century Excellent Talents in University of the Chinese Ministry of Education (No.NCET-11-0606)Program for Excellent Talents of Beijing Municipal Party Committee Organization Department of the Communist Party of China (No.2013D009999000001)
文摘Tbeacrine （1,3,7,9-tetramethyluric acid）, a purine alkaloid similar to caffeine in its chemical structure, is isolated from edible Camellia assamica vat. kucha and has various pharmacological activities including hypnotic effects, anti-depressant effects, anti-inflammatory and analgesic effects, and a protective effect against stress-provoked liver damage. A rapid and simple assay is required to quantify theacrine in biological samples for pharmacokinetic studies in small animals. This study aimed to establish an enzyme-linked immunosorbent assay （ELISA） for theacrine quantification in blood. Herein, we successfully obtained monoclonal antibodies （MAbs） against theacrine, MAbs C11B5, and developed an ELISA method for the fast determination of theacrine in mouse blood. The range for calibration of theacrine by ELISA was 0.156-100 μg mL-1. The half maximum inhibitory concentration （IC50） value was 1.55 μg mL-1. The ELISA method lays a good foundation for the further research.
