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Objectives : The purpose of this study was to evaluate the hepatoprotective effect of Hovenia dulcis extract on acute and chronic liver injuries induced by alcohol and CCl4 in mice and rats.Methods : In acute alcohol-induced liver injury, mice were administered Hovenia dulcis extracts (60 and 200 mg/kg) orally before and after alcohol administration. In chronic alcohol-induced liver injury, mice were administered alcohol containing liquid diet for 4 weeks. The mice were administered H. dulcis extracts (60 and 200 mg/kg) mixed with the liquid diet. In acute CCl4-induced liver injury, rats received a single dose of CCl4 (2 mL/kg in olive oil, intraperitoneally). Rats were administered H. dulcis extracts (30, 100 and 300 mg/kg) before and after CCl4 administrations. After the ends of the administrations, the serum levels of AST and ALT were measured using chemical analyzer, and γ-GTP levels were measured using spectrophotometer.Results : In acute alcohol-induced liver injury, H. dulcis extracts treated group showed significant reduction in ALT levels compared to those of control group. In chronic alcohol-induced liver injury, it inhibited weight-loss compared to normal group and showed significant reduction in AST, ALT and γ-GTP levels compared to control group. In acute CCl4-induced liver injury, it also showed significant reduction in AST, ALT levels compared to control group.Conclusions : The results show that H. dulcis extract has hepatoprotective effect in acute and chronic alcohol-induced liver injury and acute CCl4-induced liver injury. These findings suggest that H. dulcis could be a potent hepatoprotective agent.

Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient and successful rational drug design. In this work, a new neural network model that predicts the binding affinity of a protein-ligand complex structure is developed. Our new model predicts the binding affinity of a complex using the ensemble of multiple independently trained networks that consist of multiple channels of 3D convolutional neural network layers. Our model was trained using the 3740 protein-ligand complexes from the refined set of the PDBbind database and tested using the 270 complexes from the core set. The benchmark results show that the correlation coefficient between the predicted binding affinities by our model and the experimental data is higher than 0.72, which is comparable with the state-of-the-art binding affinity prediction methods. In addition, our method also ranks the relative binding affinities of possible multiple binders of a protein quite accurately. Last, we measured which structural information is critical for predicting binding affinity.

<div> <div> <div> <p>Here, we introduce a new molecule optimization method, MolFinder, based on an efficient global optimization algorithm, the conformational space annealing algorithm, and the SMILES representation. MolFinder finds diverse molecules with desired properties efficiently without any training and a large molecular database. Compared with recently proposed reinforcement-learning-based molecule optimization algorithms, MolFinder consistently outperforms in terms of both the optimization of a given target property and the generation of a set of diverse and novel molecules. The efficiency of MolFinder demonstrates that combinatorial optimization using the SMILES representation is a promising approach for molecule optimization, which has not been well investigated despite its simplicity. We believe that our results shed light on new possibilities for advances in molecule optimization methods. </p> </div> </div> </div>

Objectives : The purpose of this study was to determine whether NMED-01 or NMED-02 improves laboratory test results in participants with liver function disorder. Methods : This is a randomized, placebo-controlled trial in which participants, treating physicians and data management staff were blinded to treatment group. The study was conducted at Semyung university oriental medicine hospital in Jecheon where participants with high level of serum γ-GTP (60-350 U/L) were enrolled. The intervention consisted of three times daily ingestion of either two capsules of placebo, NMED-01 (NeuMed. co. ltd., Seoul), or NMED-02 (NeuMed. co. ltd., Seoul) for twelve weeks. To evaluate the efficacy and safety of NMED-01 and NMED-02, we primarily evaluated the degree of decrement of serum γ-GPT level among three groups. Secondarily the decrement of serum ALT, AST, and triglyceride level in each group were also evaluated. Adverse effects were monitored during the twelve weeks treatment. Results : The change of γ-GTP level of NMED-01 group was lower than that of placebo group at the end of 12-week administration (28.1±38.7 U/L vs. 9.3±27.0 U/L, p=0.046). Other variables including AST, ALT, and triglyceride level were not significantly reduced. The decrement of γ-GPT, AST, ALT, and triglyceride level of NMED-02 group was not significant. There were no significant adverse effects or toxicities during treatment period. Conclusions : Participants receiving NMED-01 had improvement in laboratory test results. Despite a modest sample size, our results suggest that NMED-01 are safe and may be potentially effective in improving liver function. However, NMED-02 have lack of a detectable effect in this study.