An efficient method by combining different basis sets and SAPT levels.

In symmetry-adapted perturbation theory (SAPT), accurate calculations on non-covalent interaction (NCI) for large complexes with more than 50 atoms are time-consuming using large basis sets. More efficient ones with smaller basis sets usually result in poor prediction in terms of dispersion and overall energies. In this study, we propose two composite methods with baseline calculated at SAPT2/aug-cc-pVDZ and SAPT2/aug-cc-pVTZ with dispersion term corrected at SAPT2+ level using bond functions and smaller basis set with δ $$ \delta $$ MP2 corrections respectively. Benchmark results on representative NCI data sets, such as S22, S66, and so forth, show significant improvements on the accuracy compared to the original SAPT Silver standard and comparable to SAPT Gold standard in some cases with much less computational cost.

Social determinants of health and gender differences in depression among adults: A cohort study.

The role of social determinants of health (SDoH) in gender differences in depression remains unclear among Chinese adults. We aimed to explore the association between SDoH and depression and investigate their role in explaining gender differences in depression. This prospective longitudinal cohort study used four wave surveys (2012, 2016, 2018, and 2020) of the China Family Panel Study (CFPS). Fourteen SDoH variables were assessed, and depression was measured using the 8-item short version of the Center for Epidemiologic Studies Depression Scale. The Cox proportional hazards regression and multiple mediation analysis were performed to estimate the effect sizes. The longitudinal sample included 18,874 participants aged 18-92 years (51.4 % males and 48.6 % females). Women had higher risk of depression than men. Unfavorable SDoH were associated with higher risk of depression. After including multiple SDoH in mediation analysis, multiple SDoH mediated 15.7 % of the total effect of gender on depression. In sum, SDoH significantly influenced depression, and specific factors explained gender differences in depression. Supporting women in education, employment, and community involvement could help reduce gender differences in depression.

A Hybrid Controller for a Soft Pneumatic Manipulator Based on Model Predictive Control and Iterative Learning Control.

Due to the outstanding characteristics of the large structural flexibility and strong dexterity of soft robots, they have attracted great attention. However, the dynamic modeling and precise control of soft robots face huge challenges. Traditional model-based and model-free control methods find it difficult to obtain a balance between complexity and accuracy. In this paper, a dynamic model of a three-chamber continuous pneumatic manipulator is established based on the modal method. Moreover, a hybrid controller integrating model predictive control (MPC) and iterative learning control (ILC) is proposed, which can simultaneously perform model parameter learning and trajectory tracking control. Experimental results show that the proposed control method can optimize the parameters of the dynamic model in real time with less iterations than the traditional model-free method and have good control performance in trajectory tracking experiments. In the future, the proposed dynamic model and the hybrid controller should be verified on a multi-section manipulator.

WITHDRAWN: Associations between family support, loneliness, and underlying depression among children and adolescents in the China family panel studies: A mediation analysis.

OBJECTIVE: This study aimed to assess the association between depression and family support among Chinese children and adolescents and to investigate whether loneliness could mediate this relationship. METHODS: There were 2755 children and adolescents aged 18 and below from the China Family Panel Studies (CFPS) that participated in our study. Depression in children and adolescents was assessed by the Center for Epidemiologic Studies Depression Scale (CESD). Binary logistic regression combined with mediation analysis was used to examine the association between family support and depression and the mediating effect of loneliness on this relationship. RESULTS: Of the 2755 children and adolescents, 848 (30.8 %) reported feeling lonely and 310 (11.3 %) reported feeling depressed. Multivariate logistic regression analysis showed that compared with children and adolescents with family support, children and adolescents without family support had a higher risk of loneliness (odds ratio (OR) = 1.668, 95 % confidence interval (CI): 1.318-2.111) and depression (odds ratio (OR) = 2.252, 95 % confidence interval (CI) 1.669-3.039). Mediation analysis revealed that loneliness played a partial mediating role in the association between family support and depression (ß = -0.109, P < 0.001), and the mediation proportion was 38.11 %. CONCLUSION: Family support affects depression directly and indirectly through loneliness. The results suggest that parents should provide more support to children and adolescents to reduce the risk of loneliness and underlying depression during the COVID-19 pandemic.

Plant-derived melatonin from food: a gift of nature.

In recent years, people have become increasingly interested in bioactive ingredients from plants, especially antioxidant molecules such as melatonin, which are beneficial to human health. The purpose of this article is to provide new information on plant-derived foods with a high content of melatonin. We comprehensively summarize the content of melatonin in plant-derived foods and discuss the factors that influence melatonin levels to provide new ideas on enhancement. Additionally, we describe the biosynthetic pathway of melatonin and identify its major functions. Medicinal herbs are often rich in melatonin while many vegetables and fruits exhibit somewhat lower levels with wide variations among species. The genetic traits of plants, the phenological stage of the cultivar, the photoperiod, the level of stress to which the plants are exposed at the time of harvest, exposure to agrochemicals and determination methods are the main factors affecting the melatonin content. To date, standardization of uniform sampling times and the use of suitable pretreatments as well as determination methods have not been achieved. The results of the studies reviewed highlight the potentially important role of plant melatonin in influencing the progression of human diseases. Based on the health promotional aspects of melatonin, consuming foods containing higher concentrations of tryptophan and melatonin is suggested.

Identification of the active ingredients from Guangtongxiao decoction in rat bile based on ultra-performance liquid chromatography/Synapt G2 quadrupole time-of-flight tandem mass spectrometry.

OBJECTIVE: To identify the active ingredients and metabolites in rat bile after Guangtongxiao decoction (GTX) had been administered via the rectal route. METHODS: Drug-containing bile samples were collected via a catheter in the bile duct and could be used 5 h after rectal administration. The main active components and their metabolites in rat bile following rectal administration of GTX were identified and analyzed using ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry. RESULTS: Positive and negative modes were applied to analyze and identify the chemical ingredients in the bioactive fractions of GTX. Eight peaks were identified by comparison with the standard compounds: berberine hydrochloride, dehydrocorydaline, tetrahydropalmatine, corydaline, magnoflorine, magnolol, obacunone and albiflorin. Furthermore, 60 metabolites were detected in rat bile based on mass-fragmentation behaviors, and 21 metabolites were reported for the first time. CONCLUSION: Our findings provide a solid basis for further pharmacologic and pharmacokinetic studies of GTX.

Amelioration of muscular spasm-induced pain of Guangtongxiao recipe in a non-everted gut sac in vitro model.

BACKGROUND: The modern study of the traditional Chinese medicine (TCM) compound recipes is a complex issue because of the large number of components in the recipes that would produce several metabolites after entering the body. The TCM compound recipes are known to have the advantage of synergistic treatment by multiple targets due to diverse components. Therefore, a research method that can reflect the overall effect of compounds with multi-components is essential. The pharmacological studies of the classic TCM compound recipes mainly use the sero-pharmacological method. It is a semi-in vivo study method, and the drug to be tested in the in vitro experiment is the drug-containing serum from the model animals (the drug to be tested is a mixed drug system containing the prototype drugs in animal bodies that have pharmacodynamic effects and the metabolites). Herein, a safe and effective external TCM recipe was used to develop another semi-in vivo experimental method to reflect the overall effects of TCM. AIM: To observe the effects of in-vitro intestinal absorption liquid of aqueous extracts of the TCM compound recipe-Guangtongxiao foam aerosol (Guangtongxiao)-on the tension of isolated rectal rings of mouse and investigate the underlying mechanisms of antispasmodic and amelioration of muscular spasm-induced pain. METHODS: Intestinal absorption liquid of the Guangtongxiao aqueous extract at the five time points (30, 45, 75, 105, and 120 min) was prepared using a non-everted gut sac method. The isolated rectal rings of mice were prepared by pre-contraction using potassium chloride (KCl) or acetylcholine chloride (ACh) to make steady contraction. The intestinal absorption liquid were added cumulatively to the sink with the constricted rectal rings. The effects of the five groups of the intestinal absorption liquid with different drug concentration were observed on the tension of the isolated rectal rings. Then the ex vivo perfusion of the mouse rectal ring was performed as same as Guangtongxiao intestinal absorption liquid experiments, and the effects of two major components of Guangtongxiao, paeoniflorin (Pae) and tetrahydropalmatine (THP), on the rectal ring pre-treated with high concentration of KCl and ACh to induce contraction were studied. RESULTS: The relaxation rate of the five groups of the intestinal canals increased significantly with 3200 µL cumulative sample volume as compared to the blank group (P < 0.01). It suggested that the relaxation activity of the intestinal absorption liquid enhanced significantly with the prolongation of the interaction between isolated rectal rings and intestinal absorption liquid in a time-dependent manner. Also, significant differences were detected while comparing between the 120-min intestinal absorption liquid group and the blank group with respect to various cumulative sampling volumes (P < 0.01). In addition, the intestinal relaxation rate elevated gradually with the increase in sampling volume, indicating that the concentrations of active substances in the intestinal absorption liquid prepared by the non-everted gut sac model increased and the intestinal relaxation activity was enhanced with the prolongation of the absorption time in a dose-dependent manner. And Pae and THP in a concentration-dependent manner caused relaxation of the rectal ring, which is pretreated with high K+(KCl) and ACh to induce contraction. The EC50 of Pae and THP was 8.67 × 10-5 M (6.68 × 10-5-1.13 × 10-4) and 1.41 × 10-4 M (1.24 × 10-4-1.61 × 10-4) in the contraction model induced by KCl, and was 6.15 × 10-5 M (4.47 × 10-5-8.45 × 10-5), and 1.31 × 10-4 M(1.22 × 10-4-1.42 × 10-4) in the model induced by ACh, respectively. CONCLUSION: The intestinal absorption liquid of Guangtongxiao exerted a remarkable relaxation activity for the rectal rings, and relaxation of the smooth muscle tension might be one of the antispasmodic mechanisms of Guangtongxiao compound recipe. Also, adopting a semi-in-vivo experimental method to study the efficacy of topical external TCM recipe medicine is optimal.

A Human Health Risk Assessment of Trace Elements Present in Chinese Wine.

The concentrations of trace elements in wines and health risk assessment via wine consumption were investigated in 315 wines. Samples were collected from eight major wine-producing regions in China. The concentrations of twelve trace elements were determined by inductively coupled plasma mass spectrometry (ICP-MS) and Duncan's multiple range test was applied to analyze significant variations (p < 0.05) of trace elements in different regions. Based on a 60 kg adult drinker consuming 200 mL of wine per day, the estimated daily intake (EDI) of each element from wines was far below the provisional tolerable daily intake (PTDI). Health risk assessment indicated the ingestion influence of individual elements and combined elements through this Chinese wine daily intake did not constitute a health hazard to people. However, Cr and Mn were the potential contaminants of higher health risk in Chinese wines. The cumulative impact of wine consumption on trace elements intake in the daily diet of drinkers should not be ignored due to the presence of other intake pathways.

[Evaluating dietary quality of type 2 diabetics in Macao by Healthy Eating Index].

OBJECTIVE: To Evaluate dietary quality of type 2 diabetics in Macao with Healthy Eating Index and try to know whether the result from quantitative food frequency survey reflect the result from 24 hour recall dietary survey. METHODS: We randomly drew samples from file of registered type 2 diabetics on a Health Center of Macao. The diabetics have been investigated with both 24 hour dietary recall and quantitative food frequency dietary survey methods. According to the calculational method of healthy eating index, the result of dietary survey was transferred to Healthy Eating Index and evaluate the diet quality with it. RESULTS: There was a significant correlation between both results, including Healthy Eating Index, total energy and the percentages of energy from the three major nutrients, were obtained with 24 hour recall and quantitative food frequency. The Healthy Eating Index was 66.0. The minimum score of HEI components was milk. Total Energy of the diabetics was 5407.9 kJ (1287.6 kcal). And the percentages of energy from carbohydrate, total fat and protein were 59.4%, 25.8% and 16.1%, respectively. The intake of dietary fiber and calcium were 9.9 g and 340 mg respectively. CONCLUSION: For this population, the results of both dietary survey methods can reflect each other well. According to the criteria of Healthy Eating Index, diet quality of 80% patients were among "need improvement". The situation of milk consumption was the worst. The consumption of fruits, grains and vegetable were too low and the consumption of sodium was too high. The percentages of energy from the three major nutrients were within the recommended range but the intake of total energy was too low. The intake of thiamin and riboflavin were not enough. Intake of dietary fiber and calcium were severely low.