Physical activity and self-efficacy in college students: the mediating role of grit and the moderating role of gender.

Background: There is a paucity of knowledge concerning the psychological variables that serve to facilitate the connection between physical activity and self-efficacy, and the factors capable of moderating these pathways. This study aimed to examine the relationship between physical activity and self-efficacy among college students, with a focus on the mediating effect of grit and the moderating effect of gender. Methods: This study recruited 3,228 undergraduate students from a university in Shanghai, China. They completed the General Self-Efficacy Scale, the Short Grit Scale, and the International Physical Activity Questionnaire. Statistical analysis was conducted using SPSS 26.0 and the Process v4.0 plugin. Results: Physical activity had both a direct effect on self-efficacy (ß = 0.07, 95% CI [0.04-0.11]) and an indirect effect through the two dimensions of grit: perseverance of effort (ß = 0.06, 95% CI [0.04-0.07]) and consistency of interest (ß = 0.03, 95% CI [0.02-0.04]). The mediating effect explained 53.27% of the total effect. Furthermore, gender moderated the relationship between perseverance of effort and self-efficacy, with a stronger effect observed in males (ß = 0.08, t = 3.27, p < 0.01). Conclusion: The results revealed that grit is an underlying psychological mechanism that links physical activity and self-efficacy. Moreover, gender moderates the effect of perseverance of effort on self-efficacy, with a stronger effect observed in males. These findings have practical implications for educators to design tailored physical activity interventions that foster grit and self-efficacy among college students.

Application of ensemble learning for predicting GABAA receptor agonists.

BACKGROUND: Over the past few decades, agonists binding to the benzodiazepine site of the GABAA receptor have been successfully developed as clinical drugs. Different modulators (agonist, antagonist, and reverse agonist) bound to benzodiazepine sites exhibit different or even opposite pharmacological effects, however, their structures are so similar that it is difficult to distinguish them based solely on molecular skeleton. This study aims to develop classification models for predicting the agonists. METHODS: 306 agonists or non-agonists were collected from literature. Six machine learning algorithms including RF, XGBoost, AdaBoost, GBoost, SVM, and ANN algorithms were employed for model development. Using six descriptors including 1D/2D Descriptors, ECFP4, 2D-Pharmacophore, MACCS, PubChem, and Estate fingerprint to characterize chemical structures. The model interpretability was explored by SHAP method. RESULTS: The best model demonstrated an AUC value of 0.905 and an MCC value of 0.808 for the test set. The PubMac-based model (PubMac-GB) achieved best AUC values of 0.935 for test set. The SHAP analysis results emphasized that MaccsFP62, ECFP_624, ECFP_724, and PubchemFP213 were the crucial molecular features. Applicability domain analysis was also performed to determine reliable prediction boundaries for the model. The PubMac-GB model was applied to virtual screening for potential GABAA agonists and the top 100 compounds were given. CONCLUSION: Overall, our ensemble learning-based model (PubMac-GB) achieved comparable performance and would be helpful in effectively identifying agonists of GABAA receptors.

PatentNetML: A Novel Framework for Predicting Key Compounds in Patents Using Network Science and Machine Learning.

Patents play a crucial role in drug research and development, providing early access to unpublished data and offering unique insights. Identifying key compounds in patents is essential to finding novel lead compounds. This study collected a comprehensive data set comprising 1555 patents, encompassing 1000 key compounds, to explore innovative approaches for predicting these key compounds. Our novel PatentNetML framework integrated network science and machine learning algorithms, combining network measures, ADMET properties, and physicochemical properties, to construct robust classification models to identify key compounds. Through a model interpretation and an analysis of three compelling case studies, we showcase the potential of PatentNetML in unveiling hidden patterns and connections within diverse patents. While our framework is pioneering, we acknowledge its limitations when applied to patents that deviate from the assumed central pattern. This work serves as a promising foundation for future research endeavors aimed at efficiently identifying promising drug candidates and expediting drug discovery in the pharmaceutical industry.

Age and sex-specific differences of mindfulness traits with measurement invariance controlled in Chinese adult population: A pilot study.

Objectives: To examine the relationships of age and sex with mindfulness traits among Chinese adults with controlling for measurement invariance. Methods: A total of 1777 participants completing the Five-Facet Mindfulness Questionnaire were included for analysis. Their age and sex information were also collected. Descriptive analysis, Pearson's Chi-Square test and analysis of variance were performed to test the age- and sex-specific differences, measurement invariance was examined by confirmatory factor analysis. Results: Excellent data fit to the model indicated configural, metric, and scalar invariance across age and sex. Participants aged 60 or above scored significantly higher in dimensions of acting with awareness, nonjudging of inner experience, nonreactivity to inner experience, and the total scores than younger individuals, who had higher scores in the observing domain. In addition, females scored higher in describing and observing than males, while the latter had higher score in nonreactivity to inner experience. Conclusions: The Five-Facet Mindfulness Questionnaire Mindfulness showed acceptable measurement invariance across age and sex in Chinese adult population. The old and the young differs in the traits of awareness, observing, nonjudging of inner experience, nonreactivity to inner experience and the total mindfulness level, while males and females varied in describing, observing and nonreactivity to inner experience. Individual differences should be considered and well addressed in future studies on mindfulness.

Investigation of atropisomeric transformation of a novel PDE4 inhibitor with tetrahydroisoquinoline-based amide group and its primary study of binding to HSA.

In this study a kinetic and thermodynamic atropisomeric transformation due to a hindered rotation around the tetrahydroisoquinoline-based amide group was investigated. Quantum chemistry calculations were applied to investigate the transformation under the gas phase and several solvents with different polarity, and then evaluated by dynamic HPLC determination. It was found that the transformation rate of constants and the half-life time varied under the influence of solvent polarity and temperature and the energies of rotational barrier were determined ranging between 87 and 92 kJ∙mol-1. A primary binding study with HSA confirmed a rapid interconversion under the simulated physiological conditions. It is therefore suggested to take this atropisomeric compound as a racemic mixture for its future drug development.

Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs.

The success of artificial intelligence (AI) models has been limited by the requirement of large amounts of high-quality training data, which is just the opposite of the situation in most drug discovery pipelines. Active learning (AL) is a subfield of AI that focuses on algorithms that select the data they need to improve their models. Here, we propose a two-phase AL pipeline and apply it to the prediction of drug oral plasma exposure. In phase I, the AL-based model demonstrated a remarkable capability to sample informative data from a noisy data set, which used only 30% of the training data to yield a prediction capability with an accuracy of 0.856 on an independent test set. In phase II, the AL-based model explored a large diverse chemical space (855K samples) for experimental testing and feedback. Improved accuracy and new highly confident predictions (50K samples) were observed, which suggest that the model's applicability domain has been significantly expanded.

Laboratory bioassay, greenhouse experiment and 3D-QSAR studies on berberine analogues: a search for new herbicides based on natural products.

BACKGROUND: Berberine is a herbicidal chemical that we isolated from Coptis chinensis. In continuation of our program aimed at discovering and developing natural botanical herbicides, we evaluated the herbicidal activities of 39 berberine analogues and developed a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. RESULTS: Among these 39 analogs, the most active compounds were determined to be worenine chloride and coptisine chloride, with median inhibitory concentration (IC50 ) values on all eight tested weed species of < 10 mg L-1 . As a reference, the IC50 values of berberine on six weed species were < 10 mg L-1 . Furthermore, the results of a greenhouse experiment showed that at 10 mg L-1 , and 7 days after treatment, the effects of worenine chloride and coptisine chloride on Lemna minor and Ageratum conyzoides were significantly higher than those of glyphosate and sulcotrione. In the 3D-QSAR analysis, the electrostatic field contour map indicated that introducing an electropositive group in the N-7, C-9 and C-10 positions would potentially improve the inhibition rate. A positively charged nitrogen atom at the N-7 position was important for activity. Replacement of -OCH3 by -OH at the C-9 and C-10 positions could decrease the inhibitory activity, while the hydrophobic field contour map revealed that the hydrophobicity of the C-10 position was associated with high activity. Moreover, the hydrogen bond acceptor field contour map suggested that the existence of a hydrogen bond acceptor at the C-3 and C-9 positions might affect the inhibition rate. CONCLUSIONS: 3D-QSAR provided meaningful clues to the structural features of berberine analogues that will assist the design of more potent herbicidal compounds in the future. © 2020 Society of Chemical Industry.

Mediating effects of depressive symptoms on social support and quality of life among rural older Chinese.

BACKGROUND: It is not well clear how psychosocial factors like depressive symptoms, social support affect quality of life in rural elderly in China. This study aimed to investigate the mediating role of depressive symptoms in the association between social support and quality of life. METHODS: Cross-sectional data of 420 rural elderly were taken from four villages in Hangzhou City. They were interviewed with a demographic questionnaire, the Patient Health Questionnaire (PHQ-9) for depression, the Medical Outcomes Study Social Support Survey (MOS-SSS) for social support, and the short version of World Health Organization Quality of Life Assessment (WHOQOL-BREF) for quality of life. Mediation was examined by a nonparametric Bootstrapping method, controlling for socioeconomic variables. RESULTS: Poor quality of life was associated with low social support and increased depressive symptoms. A significant indirect effect of social support existed through depression in relation to quality of life (ab = 0.0213, 95% CI [0.0071, 0.0421]), accounting for 9.5% of the effect of social support on quality of life. Approximately 4.8% of the variance in QOL was attributable to the indirect effect of social support through depressive symptoms. CONCLUSIONS: Depressive symptoms mediated the impact of social support on quality of life among rural older adults.

The Transfer Effects of Cognitive Training on Working Memory Among Chinese Older Adults With Mild Cognitive Impairment: A Randomized Controlled Trial.

Objectives: To explore the transfer effects of cognitive training on working memory among older Chinese adults with mild cognitive impairment (MCI). Methods: Sixty-two MCI participants aged more than 60 years old were recruited by holding recruitment sessions in communities in China [33 for cognitive training, and 29 for mental leisure activities (MLA) control]. Cognitive functions, including working memory, execution function, reasoning ability, verbal ability, ability of daily living, were measured at three time-points (baseline, post-training and 3 months after training). Results: Compared to the MLA control, the cognitive training group showed significant effects in both the trained (working memory) and untrained (execution function and ability of daily living) domains. The effects of cognitive training on overall cognitive function, working memory and daily life ability of daily living of MCI could be maintained for at least 3 months, even without the cognitive training. Besides, complete mediating effects of cognitive training were found in executive function through working memory and working memory in ability of daily living though executive function, which suggests the presence of transfer effect of cognitive training. Conclusions: The present study supported that cognitive training could effectively improve working memory in elders with MCI. The training effects on working memory could transfer to other untrained areas (such as executive function), which also improved the comprehensive ability (ability of daily living). And the effects of training could largely persist for 3 months.

Can Mindfulness-Based Training Improve Positive Emotion and Cognitive Ability in Chinese Non-clinical Population? A Pilot Study.

OBJECTIVE: Based on eastern philosophy, mindfulness is becoming popular for human being's mental health and well-being in western countries. In this study, we proposed to explore the effectiveness and potential pathway of mindfulness-based training (MBT) on Chinese Non-clinical higher education students' cognition and emotion. METHODS: A paired control design was used. 48 higher education students (24 in MBT group, 24 in control group) were recruited in the study. The MBT group engaged in a 12-week MBT. A package of measurements, including sustained attention tasks (The Continuous Performance Test, CPT), executive function task (Stroop) for cognitive functions, the self-reported mindfulness levels (The Mindful Attention Awareness Scale, MAAS) and emotion (The Profile of Mood States, POMS), were apply for all participants at baseline and every 4 weeks during next 12 weeks. RESULTS: There were no differences in baseline demographic variables between two groups. Over the 12-week training, participants assigned to MBT group had a significantly greater reduction in CPT reaction time (Cohen's d 0.72), significantly greater improvement in positive emotion (Vigor-Activity, VA) (Cohen's d 1.08) and in MAAS (Cohen's d 0.49) than those assigned to control group. And, MAAS at 4th week could significantly predict the CPT RT and VA at 8th week in the MBT group. VA at 4th week could significantly predict the CPT RT at 8th week (B = 4.88, t = 2.21, p = 0.034, R2 = 0.35). CONCLUSION: This study shows the efficiency of 12-week MBT on Chinese Non-clinical students' cognition and emotion. Mindfulness training may impact cognition and emotion through the improvement in mindfulness level, and may impact cognition through the improvement in positive emotion.

Social Support and Depression Related to Older Adults' Hypertension Control in Rural China.

OBJECTIVE: This study aimed to investigate association between social support and hypertension (HTN) control in rural China older adults, and to what extent depression mediates this relationship. The authors hypothesized that depression severity mediated the relationship between social support and HTN control. METHODS: Data for the analyses were obtained from baseline data from a randomized controlled clinical trial of a collaborative depression care management intervention conducted in rural villages of China, with older adults with comorbid depression and HTN. Data included baseline assessments of 2,351 subjects aged 60 years and older, whose blood pressure and depression severity were measured using a calibrated manual sphygmomanometer and the 17-item Hamilton Depression Rating Scale (HDRS-17), respectively. Social support was measured using the 20-item Medical Outcomes Study-Social Support Survey. RESULTS: Uncontrolled HTN was associated with older age (t[df = 2349] = 3.16; p < 0.01), higher HDRS-17 score (t[df = 1488] = 5.89; p < 0.001), and lower social support (t[df = 2349] = 5.37; p < 0.001). A significant indirect effect of social support via depression severity in relation to HTN control (a × b = -0.04[0.01]), bootstrap p = 0.0015, and 95% confidence interval (-0.07, -0.02), accounting for 11% of the effect of social support on HTN control. CONCLUSION: These findings imply that social support impacts HTN control directly and indirectly through depression. Intervention approaches such as primary care-based collaborative care models should address social support to achieve greater outcomes for depression and HTN management.

Treatment adherence as a mediator of blood pressure control in Chinese older adults with depression.

OBJECTIVES: Both depression and hypertension (HTN) are prevalent, costly, and destructive, and frequently coexist among the aging population of China. This study aimed to examine the role that treatment adherence plays in blood pressure control in older adult Chinese with depression. METHODS: Data for these analyses were taken from a randomized control trial of a collaborative depression care management intervention conducted in rural villages of Zhejiang Province, China with older adults who had comorbid depression and HTN. They included baseline assessments of 2362 subjects ages ≥60 years, whose blood pressure and depression were measured using a calibrated manual sphygmomanometer and the Chinese version of the 17-item Hamilton Depression Rating Scale (HDRS-17), respectively. Treatment adherence was identified by a single question asking whether patients on occasion did not take their medicine. RESULTS: Uncontrolled HTN was associated with older age (t = 3.10, P<0.01), higher HDRS-17 score (t = 5.76, P<0.01), and higher rates of non-adherence to HTN treatment (χ2  = 21.34, P<0.01). Logistic regression models indicated that adherence accounted for 39.4% of the total effect between depression and HTN. Specifically, those with poor adherence were at 1.417 greater odds of having their HTN uncontrolled compared with those with good adherence. CONCLUSIONS: Hypertension control in older adults with depression is complicated by nonadherence to treatment. In addition to diagnosing and treating depression in their older adult patients, primary care physicians can optimize blood pressure control by identifying and addressing their patients' adherence to recommendations for HTN management.

Primary care patient beliefs and help-seeking preferences regarding depression in China.

Patient beliefs about depression and its treatment in primary care clinics in China influence the delivery of care. Our objective was to investigate primary care patients' beliefs about depression and its treatment as well as help-seeking preferences regarding depression in China to aid in the development and promotion of interventions that are acceptable to patients with depression. 100 primary care nurses used the Public Knowledge and Beliefs Survey Package (PKBSP) to assess patients in the primary care clinic waiting rooms. Of the 2639 patients, 15.5% were depressed. Patients with higher education level were less likely to be depressed. Differences in beliefs were significantly associated with age, education level and depression status, but no significant differences were found on gender. Help-seeking preferences were also significantly associated with age, education level and depression status. Patients screened with PHQ-9 positive depression were less willing to endorse "take antidepressants" and "consult a non-medical practitioner" than non-depressed patients. However, they were more willing to endorse "consult a psychotherapist". Patient beliefs about depression and its treatment highlight a need for modification of current paradigms, practices, and approaches to improve the acceptability of depression care provision. Efforts to increase collaboration between primary care physicians and mental health professionals are needed.

Validation of the Six-Item Screener to screen for cognitive impairment in primary care settings in China.

OBJECTIVES: This study aimed to examine the reliability and validity of the Six-Item Screener (SIS) in screening cognitive impairment (CI) compared to the Mini-Mental State Examination (MMSE) in primary care settings in China. METHODS: Participants (n = 2556, aged 60 years or older) from 30 primary care settings in Hangzhou, China, were recruited and screened using the SIS. They had a mean age of 71.6 ± 8.7 years, 50% were females, and 73% had education fewer than 5 years. A number of 373 screened participants received the MMSE assessment after the screening. RESULTS: The correlation coefficients between the six items of the SIS and its total score ranged from 0.17 to 0.78. The correlation between the total score of SIS and MMSE was 0.70. The Cronbach's α coefficient of the SIS was 0.70. The receiver operating characteristic analysis using MMSE as the golden standard had the optimal cut-off score of 3, with sensitivity of 0.86 and specificity of 0.87, and the area under the curve (AUC) was 0.93. CONCLUSION: The SIS performs well compared with the MMSE for screening of individuals with CI in primary care settings in China.