Miracle-dz/UniFAR-FTUs huggingface dataset:
A role of salt bridges in mediating drug potency: A lesson from the N-myristoyltransferase inhibitors

The salt bridge is the strongest non-covalent interaction in nature and is known to participate in protein folding, protein-protein interactions, and molecular recognition. However, the role of salt bridges in the context of drug design has remained not well understood. Here, we report that a common feature in the mechanism of inhibition of the N-myristoyltransferases (NMT), promising targets for the treatment of protozoan infections and cancer, is the formation of a salt bridge between a positively charged chemical group of the small molecule and the negatively charged C-terminus of the enzyme. Substituting the inhibitor positively charged amine group with a neutral methylene group prevents the formation of the salt bridge and leads to a dramatic activity loss. Molecular dynamics simulations have revealed that salt bridges stabilize the NMT-ligand complexes by functioning as molecular clips that stabilize the conformation of the protein structure. As such, the creation of salt bridges between the ligands and their protein targets may find an application as a valuable tool in rational drug design.
Assessing the contribution of vegetation variation to streamflow variation in the Lancang River Basin, China

The Lancang River Basin (LCRB) is the largest international river in Southeast Asia, and any change in its streamflow, i.e., due to the ecological environment and runoff, may lead to disputes between countries to a certain extent. However, the impact of vegetation change on streamflow in the LCRB needs to be clarified. To assess the impact of vegetation change on streamflow in the LCRB, the functional relationship between Budyko parameter (ω) and Normalized Difference Vegetation Index (NDVI) was first computed for constructing a modified Budyko formula. Finally, we quantitatively estimated the influence of different factors on streamflow variation in the LCRB using the modified Budyko formula and the elastic coefficient method. The conclusions were as follows: (1) A sudden change in streamflow at the Yunjinghong hydrological station appeared in 2005; (2) Budyko parameter (ω) has a good linear functional relationship with NDVI in the LCRB (p < 0.01); ND (3) vegetation variation played the largest driving force behind streamflow variation in the LCRB, accounting for 34.47%. The contribution rates of precipitation, potential evaporation, and anthropogenic activities on streamflow variation from 1982 to 2015 were 16.83, 17.61, and 31.09%, respectively.
The relation between Self-Esteem and Productivity: An analysis in higher education institutions

Background Due to the importance of academic training, allowing upward socioeconomic mobility, and being key to getting out of poverty, as indicated by the United Nations in its 2030 Agenda, investment in quality education is key. The objective of this study is to analyze the impact of Self-Esteem in the work environment on Teaching and Research Productivity within the field of higher education in Spain. Method The research is carried out among the teaching staff of the Rey Juan Carlos University of Madrid (Spain). A structured questionnaire was used to ask about Self-Esteem and Productivity. Data analysis is conducted using 272 valid questionnaires analyzed with R-commander software. The validity of the variables is analyzed to check the quality of the questionnaire. Linear regression analysis is used to examine the relationship between Self-Esteem and Productivity and is completed with ANOVA analysis to study the most significant differences between these variables. Results We identified a positive correlation between Self-Esteem and Productivity, where significant differences have been observed depending on the age and seniority of the teaching staff. Conclusion This research contributes positively to the achievement of Sustainable Development Goals 3 (SDG3) (Good Health and Wellbeing) and 4 (Quality Education), in addition to highlighting the importance of universities ensuring the Self-Esteem of their teachers, having a very positive impact on the education received by the students, on the quality and prestige of the teaching center, and society, increasing academic research and educational quality. Similarly, the results achieved can be extrapolated to other sectors.
A droplet digital PCR assay for detection and quantification of Verticillium nonalfalfae and V. albo-atrum

Verticillium nonalfalfae and V. albo-atrum are notorious pathogenic fungi that cause a destructive vascular disease called Verticillium wilt worldwide. Thus, timely and quantitative monitoring of fungal progression is highly desirable for early diagnosis and risk assessment. In this study, we developed a droplet digital polymerase chain reaction (ddPCR) assay to detect and quantify V. nonalfalfae and V. albo-atrum. The performance of this assay was validated in comparison with that of a quantitative real-time polymerase chain reaction (qPCR) assay. The standard curve analysis of the ddPCR assay showed good linearity. The ddPCR assay indicated similar detection sensitivity to that of qPCR on pure genomic DNA, while it enhanced the positive rate for low-abundance fungi, especially in alfalfa stems. Receiver operating characteristic analysis revealed that ddPCR provided superior diagnostic performance on field tissues compared to qPCR, and the area under curve values were 0.94 and 0.90 for alfalfa roots and stems, respectively. Additionally, the quantitative results of the two methods were highly concordant (roots: R2 = 0.91; stems: R2 = 0.76); however, the concentrations determined by ddPCR were generally higher than those determined by qPCR. This discrepancy was potentially caused by differing amplification efficiencies for qPCR between cultured and field samples. Furthermore, the ddPCR assays appreciably improved quantitative precision, as reflected by lower coefficients of variation. Overall, the ddPCR method enables sensitive detection and accurate quantification of V. nonalfalfae and V. albo-atrum, providing a valuable tool for evaluating disease progression and enacting effective disease control.
Distribution and evolution of hydrometeors in the stratiform cloud with embedded convection in the autumn ITCZ precipitation in Xisha: Case study

In autumn, the clouds over the South China Sea contain more cloud water and cloud ice. Intertropical Convergence Zone sometimes can strengthen and move north, causing heavy precipitation in the northern South China Sea. To reveal the distribution and evolution of hydrometeors in the Intertropical Convergence Zone precipitation clouds, a rainfall process occurred in Xisha and surrounding regions on 16 October 2021 was analyzed by utilizing S-band dual-polarization weather radar data and fuzzy logic algorithm. The classified hydrometeors showed that drizzle, rain, and dry snow were the three most abundant types, while dry crystal was less, indicating deposition and aggregation were more active in the marine environment with sufficient water vapor. The relative content of drizzle and dry snow changed oppositely to that of rain particles, suggesting the coalescence of drizzle and the transformation of dry snow were important processes affecting the formation of rain particles. The precipitation clouds were characterized by stratiform clouds with embedded convections. The strong updraft in the convective clouds transported liquid water upward, thus dry snow could collide with supercooled water and rime to form graupel, then graupel melted to form large raindrops below the 0°C layer. However, compared with continental convective clouds, the riming was weaker. In the stratiform clouds, the ascending motion was weak, no graupel was generated, and the 0°C-layer bright band indicated that dry snow could directly contribute to the small raindrops by melting. This study revealed the evolution of hydrometeors in the Intertropical Convergence Zone precipitation clouds and found that the increase in raindrop size in convective clouds was caused by the combined effects of stronger coalescence and riming.
Optimization of heat treatment program and effect of heat treatment on microstructure and flexural strength of micro-nano-Li2Si2O5 whisker-reinforced glass-ceramics

Lithium disilicate (Li2Si2O5, referred as LD) glass ceramics with unique aesthetic properties are ideal dental restorative materials. However, their applications are limited due to the lower flexural strength than polycrystalline ceramics. Herein, micro-nano-LD whiskers were utilized to facilitate the formation of crystallization sites and further growth of crystals in SiO2-Li2O glasses during the heat treatment process. Meanwhile, an orthogonal experiment with four-factor three-level was designed, and the optimum heat treatment conditions for preparing LD glass-ceramics with excellent flexural strength were found. The order of influencing extent of heat treatment conditions is crystallization temperature > crystallization time > nucleation temperature > nucleation time. In addition, the crystallization behavior, phase formation, microstructure and flexural strength of glass were measured at different heat treatment temperatures. Remarkably, the optimal LD glass-ceramics sample has a strong flexural strength at 342 MPa, in which plentiful crystal grains with uniform and dense distribution are observed. These results indicate that micro-nano-LD whisker-reinforced glass-ceramics obtained by optimized heat treatment program offer a potential candidate for dental applications.
Scaling ratios for spectral accelerations caused by seismic site effect under site condition classifications in China

The spectral accelerations (Sa), which are widely used as ground motion inputs in structural seismic designing, are significantly affected by local site conditions classified by near-surface geology. A novel approach of quantifying the scaling ratios for Sa on site class I, II, III, and IV under the site condition classifications in Chinese seismic codes, was proposed. In this integrated approach, the scaling ratios for Sa on each site class were subordinated to three constituents, i.e., scaling ratios for peak ground acceleration (PGA), scaling ratios for PGA-normalized Sa, and non-linear decay exponents. The scaling ratios for peak ground acceleration were derived from recent studies and numerical simulations of 1,138 borehole models in China, the scaling ratios for PGA-normalized Sa were derived from 3,584 strong motion records in NGA West two database, and the non-linear decay exponents were derived from about 140 thousand borehole observation data recorded by KiK-net. Consequently, this approach was solidly based on statistics of observation data in company with numerical simulations, which resulted in more reasonable and more reliable scaling ratios for Sa caused by the seismic site effect under site condition classifications in China.
Parkinson's disease constipation effect of electroacupuncture at ST25 through colonic motility and enteric neuropathology

Background The enteric nervous system (ENS) plays a central role in developing Parkinson's disease (PD) constipation, and the regulation of the ENS may be a key component in treating PD constipation. Electroacupuncture (EA) can effectively treat constipation symptoms in PD, but research on its specific mechanisms, especially in terms of ENS, is relatively lacking. Therefore, we investigated whether EA at ST25 promotes the restoration of ENS structure and colonic motor function in the rotenone-induced PD constipation rat model. Methods In this study, we evaluated constipation symptoms by stool characteristics, excretion and water volume, and whole gut transit time and observed colonic motility regulation through colonic motion detection and pathological changes in the colonic myenteric nervous plexus by transmission electron microscopy and immunofluorescence staining. Results EA significantly improved the constipation symptoms and positively adjusted the colonic motility in rotenone-induced PD constipation rats. At the same time, EA reversed the rotenone-induced colonic myenteric nervous plexus injury and regulated the ratio of inhibitory and excitatory neurotransmitters. Conclusion Our results indicate that EA treatment of PD constipation may be mediated through the adjustment of ENS.
Plasma Apelin Concentrations in Non-obese Acute Myocardial Infarction Patients with Type 2 Diabetes Mellitus

Background: The discovery of the apelin - APJ axis is an exciting development in cardiovascular research. Apelin is thought to play roles in cardiovascular functions and volume regulation like vasodilation and decreased blood pressure; vasoconstriction in the presence of dysfunctional endothelium; positive inotropic effects; inhibition of antidiuretic hormone (ADH) release; dilation of afferent and efferent arterioles, and vasoconstrictive effects on smooth muscle cells. Objective: This study was designed to identify the association between apelin concentrations and acute phase of myocardial infarction in patients with type 2 diabetes mellitus and without. Subjects and Methods: This study included (90) individuals, (60) patients with acute myocardial infarction (AMI) (30) patients had type 2 diabetes and (30) patients of them had normal blood glucose, (30) individuals with atypical chest pain normal ECG and normal coronary angiography were included as a control group. Plasma apelin was measured using Apelin microplate ELISA assay kit. Results: The mean plasma apelin in AMI diabetic and non-diabetic patients were (1.21±0.72, 1.24±0.76) respectively which were significantly lower compared to control group (2.67± 0.8), p < 0.001. There is no significant difference between diabetic and non-diabetic groups, p=0.5. There were positive significant correlations between plasma apelin and BMI and HDL-cholesterol in both AMI groups. There were negative significant correlations between plasma apelin and LDL-cholesterol, triglyceride and CRP in both AMI groups. Conclusions: The present study showed that decreased plasma apelin level was associated with AMI in non obese patients with or without type 2 diabetes mellitus and it was not related to age, BMI, LDL-cholesterol, TG, HbA1c, CRP and other coronary artery disease risk factors.
Inflammation index SIRI is associated with increased all-cause and cardiovascular mortality among patients with hypertension

Background Inflammation plays an essential role in the pathogenesis of hypertension. A novel inflammatory biomarker systemic inflammatory response index (SIRI) is related with all-cause and cardiovascular (CVD) mortality, while the role of SIRI in hypertension patients is unclear. Methods A total of 21,506 participants with hypertension were recruited in the National Health and Nutrition Examination Survey (NHANES) from 1999 to 2018. SIRI was calculated as the neutrophil count * monocyte count/lymphocyte count. Hypertension was defined according to the examination of blood pressure, prescription, and self-reported physician diagnosis. Survival status was followed through 31 December 2019. The non-linear relationship was assessed using restricted cubic spline analysis. The association of all-cause mortality with SIRI was evaluated using the Kaplan–Meier curve and the weighted Cox regression analysis. The predictive abilities were assessed with Receiver operating curve. Results During 189,063 person-years of follow-up, 5,680 (26.41%) death events were documented, including 1,967 (9.15%) CVD related deaths. A J-shaped association was observed between SIRI and all-cause and CVD mortality. The Kaplan–Meier curve indicated the all-cause and CVD mortality risks were higher in high SIRI quartiles compared with lower SIRI quartiles. After adjusting for all covariates, the SIRI was positively associated with the all-mortality risk with HR = 1.19 (1.15, 1.22), and CVD mortality with HR = 1.19 (1.15, 1.24). The result was robust in subgroup analysis and sensitivity analysis. Conclusion Elevated SIRI level is associated with increased all-cause and CVD mortality among patients with hypertension. SIRI is considered as a potential inflammatory biomarker in the clinical practice. Further large-scale cohort studies are required to confirm our findings.
Association between exposure to greenness and atopic march in children and adults—A systematic review and meta-analysis

Introduction Allergic diseases are a global public health problem. Food allergy, atopic dermatitis (AD), allergic rhinoconjunctivitis, allergic rhinitis (AR) and asthma represent the natural course of allergic diseases, also known as the “atopic march”. In recent years, a large number of studies have been published on the association between greenness exposure and allergic diseases. However, systematic reviews on the association between greenness exposure and multiple allergic diseases or atopic march are lacking. Methods In this study, PubMed, EMBASE, ISI Web of Science, and Scopus were systematically searched. Meta-analyses were performed if at least three studies reported risk estimates for the same outcome and exposure measures. Results Of 2355 records, 48 studies were included for qualitative review. Five birth cohort studies, five cross-sectional studies, and one case-control study were included for asthma meta-analysis, respectively. Four birth cohort studies were included for AR meta-analysis. Our results support that exposure to a greener environment at birth reduces the risk of asthma and AR in childhood. In addition, higher greenness exposure was associated with decreased odds of current asthma in children. Discussion There was a large heterogeneity among the included studies and most of them did not specify the vegetation type and causative allergens. Therefore the study results need to be further validated. In addition, a small number of studies evaluated the association between greenness and food allergy, AD and allergic rhinoconjunctivitis. More research is needed to strengthen our understanding of the association between greenness and allergic diseases.
Comparative effectiveness of acupuncture in sham-controlled trials for knee osteoarthritis: A systematic review and network meta-analysis

Objectives Although many trials have assessed the effect of acupuncture on knee osteoarthritis (KOA), its efficacy remains controversial. Sham acupuncture techniques are regarded as representative control interventions in acupuncture trials and sometimes incorporate the use of sham devices (base units) to support a non-penetrating needle. To achieve successful blinding, these trials also use acupuncture base units in the verum acupuncture group. Base units are not used in real-world clinical settings. We aimed to assess the effect sizes of verum and sham acupuncture for KOA in sham-controlled trials with or without base units. Methods A total of 10 electronic databases for randomized controlled trials (RCTs) comparing the efficacy of verum manual acupuncture and sham acupuncture for the treatment of KOA were searched for articles published before April 12, 2022. The primary outcome was pain intensity, and the secondary outcomes included physical function. The first assessment after the end of treatment was chosen for analysis. Effect sizes are reported as standardized mean differences (SMDs) with 95% confidence intervals (95% CIs). The risk of bias was assessed using the Cochrane risk of bias tool, and publication bias was evaluated using a funnel plot and Egger’s test. The quality of evidence for estimates was evaluated using the Grading of Recommendations, Assessment, Development, and Evaluations (GRADE) approach. Results Fifteen RCTs were included. There was generally a low risk of bias except for the difficulty in blinding acupuncture therapists (performance bias). Compared to verum acupuncture in sham-controlled trials using base units, verum acupuncture in sham-controlled trials without base units was more effective for improving pain (SMD −0.56, 95% CI −1.09 to −0.03) and function (SMD −0.73, 95% CI −1.36 to −0.10) in KOA. The quality of evidence for network estimates was moderate to low due to the risk of bias and imprecision. Conclusion These findings suggest that verum acupuncture in different types of sham-controlled trials has different effect sizes for KOA. Because base units are not used in clinical settings, the results of verum acupuncture in sham-controlled trials with base units need to be interpreted carefully. Systematic review registration https://www.researchregistry. com/browse-the-registry#registryofsystematicreviewsmeta-analyses/registryofsystematicreviewsmeta-analysesdetails/6269f962606c5e001fd8790c/, identifier reviewregistry1351.
National Institutes of Health Stroke Scale (NIHSS) scoring inconsistencies between neurologists and emergency room nurses

Background Little is known about the consistency of initial NIHSS scores between neurologists and RNs in clinical practice. Methods A cohort study of patients with a code stroke was conducted at an urban academic Primary Stroke Center in the Midwest between January 1, 2018, and December 31, 2019 to determine consistency in National Institutes of Health Stroke Scale Scores (NIHSS) between neurologists and registered nurses (RNs). Results Among the 438 patients included in this study 65.3% (n = 286) of neurologist-RN NIHSS scoring pairs had congruent scores. One-in-three, (34.7%, n = 152) of neurologist-RN NIHSS scoring pairs had a clinically meaningful scoring difference of two points or greater. Higher NIHSS (p ≤ 0.01) and aphasia (p ≤ 0.01) were each associated with incongruent scoring between neurologist and emergency room RN pairs. Conclusions One-in-three initial NIHSS assessed by both a neurologist and RN had a clinically meaningful score difference between providers. More severe stroke, as indicated by a higher NIHSS was associated with scoring inconsistency between neurologist-RN pairs. Subjective scoring measures, especially those involving a patient having aphasia, was associated with greater score incongruency. Score differences may be attributed to differences in NIHSS training requirements between neurologists and RNs.