Toward a comprehensive understanding of alicyclic compounds: Bio-effects perspective and deep learning approach.

The escalating use of alicyclic compounds in modern industrial production has led to a rapid increase of these substances in the environment, posing significant health hazards. Addressing this challenge necessitates a comprehensive understanding of these compounds, which can be achieved through the deep learning approach. Graph neural networks (GNN) known for its' extraordinary ability to process graph data with rich relationships, have been employed in various molecular prediction tasks. In this study, alicyclic molecules screened from PCBA, Toxcast and Tox21 are made as general bioactivity and biological targets' activity prediction datasets. GNN-based models are trained on the two datasets, while the Attentive FP and PAGTN achieve best performance individually. In addition, alicyclic carbon atoms make the greatest contribution to biological activity, which indicate that the alicycle structures have significant impact on the carbon atoms' contribution. Moreover, there are terrific number of active molecules in other public datasets, indicates that alicyclic compounds deserve more attention in POPs control. This study uncovered deeper structural-activity relationships within these compounds, offering new perspectives and methodologies for academic research in the field.

Enhancement of anaerobic digestion from food waste via inert substances based on metagenomic analysis: Oxidative phosphorylation and metabolism.

The application of anaerobic digestion (AD) in the treatment of food waste (FW) has become widespread. However, the presence of inert substances, such as bones, ceramics, and shells, within FW introduces a degree of uncertainty into the AD process. To clarify this intricate issue, this study conducted an in-depth investigation into the influence of inert substances on AD. The results revealed that when inert substances were present at a concentration of 0.08 g/g VSS, methane productivity in the AD process was significantly augmented by 86%. Subsequent investigations suggested that this positive effect was primarily evident in various biochemical processes, including solubilization, hydrolysis acidification, methanogenesis, and the accumulation of extracellular polymeric substances. Metagenomic analysis showed that inert substances enhance the relative abundance of hydrolytic bacteria and have a pronounced impact on the relative abundance of hydrogenotrophic methanogens (Methanosarcina) and acetotrophic methanogens (Methanobacterium). Additionally, inert substances significantly increased the relative abundance of functional genes in oxidative phosphorylation, a pivotal pathway for ATP synthesis. Furthermore, inert substances had a substantial effect on the functional genes related to the metabolic pathways associated with methanogenesis (both hydrogenotrophic and acetotrophic). This comprehensive study shed light on the substantial impact of inert substances on the AD of food waste, contributing to an enhanced understanding of the underlying mechanisms of anaerobic fermentation.

Transformer-based enhanced model for accurate prediction and comprehensive analysis of hazardous waste generation in Shanghai: Implications for sustainable waste management strategies.

The escalating generation of hazardous waste (HW) has become a pressing concern worldwide, straining waste management systems and posing significant health hazards. Addressing this challenge necessitates an accurate understanding of HW generation, which can be achieved through the application of advanced models. The Transformer model, known for its ability to capture complex nonlinear processes, proves invaluable in extracting essential features and making precise HW generation predictions. To enhance comprehension of the key factors influencing HW generation, visualization techniques such as SHapley Additive exPlanations (SHAP) provide insightful explanations. In this study, a novel approach combining classical deep learning algorithms with the Transformer model is proposed, yielding impressive results with an R2 value of 0.953 and an RMSE of 7.284 for HW prediction. Notably, among the five key fields considered-demographics, socio-economics, industrial production, environmental governance, and medical health-industrial production emerges as the primary contributor, accounting for over 50% of HW generation. Moreover, a high rate of industrial development is anticipated to further accelerate this process.

Optical absorption of bismuthene with a single vacancy: first-principle calculations.

The exceptional mechanical, electronic, topological, and optical properties, make bismuthene an ideal candidate for various applications in ultrafast saturation absorption and spintronics. Despite the extensive research efforts devoted to synthesizing this material, the introduction of defects, which can significantly affect its properties, remains a substantial obstacle. In this study, we investigate the transition dipole moment and joint density of states of bismuthene with/without single vacancy defect via energy band theory and interband transition theory. It is demonstrated that the existence of the single defect enhances the dipole transition and joint density of states at lower photon energies, ultimately resulting in an additional absorption peak in the absorption spectrum. Our results suggest that the manipulation of defects in bismuthene has enormous potential for improving the optoelectronic properties of this material.

Strengthening of halogen bond in XCl∙∙∙FH∙∙∙F- through cooperativity with a strong hydrogen bond and proton transfer.

A theoretical calculation has been performed for the ternary complexes XCl∙∙∙FH∙∙∙F- (X = CCH, CN, OH, NC, and F) and the corresponding binary complexes. The halogen bond in the dyad is very weak with the interaction energy less than 2.5 kcal/mol. Interestingly, the halogen bond gets a big enhancement when it combines with a very strong hydrogen bond in FH∙∙∙F-, and the largest interaction energy is up to ∼25.6 kcal/mol in FCl∙∙∙FH∙∙∙F-. The enhancement of halogen bond not only results in a larger elongation of X-Cl bond and a bigger redshift of the bond stretch vibration but also makes the blue-shifting halogen bond in NCCl∙∙∙FH be a red-shifting one in NCCl∙∙∙FH∙∙∙F-. The halogen bond belongs to a purely close-shell interaction in the dyad, while it becomes a partially covalent interaction in XCl∙∙∙FH∙∙∙F- (X = OH, NC, and F) with negative energy density. In FH∙∙∙F-, the proton is shared between the two F atoms, however, this proton transfers towards the F- end in XCl∙∙∙FH∙∙∙F-.

Typical Endocrine Disrupting Compounds in Rivers of Northeast China: Occurrence, Partitioning, and Risk Assessment.

Liao River Basin (LRB), located in northeast China, is one of seven largest river basins in China. The Daliao River Watershed (DLRW) is severely disturbed by human activities in the LRB. In this study, three rivers within the DLRW-Xi River (XR), Hun River (HR), and Daliao River (DLR)-were selected as sampling locations. The distribution, partitioning, and risk assessment of four endocrine-disrupting compounds (EDCs), e.g., bisphenol A (BPA), 17ß-estradiol (E2), estrone (E1), and 17α-ethinyl estradiol (EE2), in the rivers were investigated. The results showed that the concentration of BPA was generally higher than those of the other three steroidal estrogens in the sampling locations. The estrogen levels in the XR were greater than those in the HR and DLR. As a result of a decreasing river flow rate during the frozen season and irregular wastewater discharge from human domestic activities and manufacture processing, the total concentration of selected EDCs in the frozen season was much greater than those in nonfrozen season with the highest concentration in surface water of the XR at 1131.0 ng/L for BPA, 1235.0 ng/L for E1, 1253.5 ng/L for E2, and 17,111.5 ng/L for EE2, respectively. Based on the field-measured BPA concentrations in the sediment and water, the organic carbon-normalized partition coefficient (K oc) of BPA were calculated with the values of 2884-45,031 L/kg; the concentration of BPA in sediment was positive correlated with the content of OC (R 2 = 0.932). The risk assessment made by estradiol equivalent (EEQ) and risk quotient (RQ) showed that 64.7% of sampling sites were exposed to high estrogenic activity (∑EEQ > 1) and high risk in surface water, whereas the RQ values of all selected estrogens in sediment were in medium or minimal risk. Both EE2 and E1 were the major contributors to the total estrogenic activity and risk quotient in surface water.

Prevalence of Nontraumatic Osteonecrosis of the Femoral Head and its Associated Risk Factors in the Chinese Population: Results from a Nationally Representative Survey.

BACKGROUND: Nontraumatic osteonecrosis of the femoral head (NONFH) is a debilitating disease that represents a significant financial burden for both individuals and healthcare systems. Despite its significance, however, its prevalence in the Chinese general population remains unknown. This study aimed to investigate the prevalence of NONFH and its associated risk factors in the Chinese population. METHODS: A nationally representative survey of 30,030 respondents was undertaken from June 2012 to August 2013. All participants underwent a questionnaire investigation, physical examination of hip, and bilateral hip joint X-ray and/or magnetic resonance imaging examination. Blood samples were taken after overnight fasting to test serum total cholesterol, triglyceride, and high-density lipoprotein (HDL) and low-density lipoprotein (LDL) levels. We then used multivariate logistic regression analysis to investigate the associations between various metabolic, demographic, and lifestyle-related variables and NONFH. RESULTS: NONFH was diagnosed in 218 subjects (0.725%) and the estimated NONFH cases were 8.12 million among Chinese people aged 15 years and over. The prevalence of NONFH was significantly higher in males than in females (1.02% vs. 0.51%, χ2 = 24.997, P < 0.001). Among NONFH patients, North residents were subjected to higher prevalence of NONFH than that of South residents (0.85% vs. 0.61%, χ 2 = 5.847, P = 0.016). Our multivariate regression analysis showed that high blood levels of triglycerides, total cholesterol, LDL-cholesterol, and non-HDL-cholesterol, male, urban residence, family history of osteonecrosis of the femoral head, heavy smoking, alcohol abuse and glucocorticoid intake, overweight, and obesity were all significantly associated with an increased risk of NONFH. CONCLUSIONS: Our findings highlight that NONFH is a significant public health challenge in China and underscore the need for policy measures on the national level. Furthermore, NONFH shares a number of risk factors with atherosclerosis.

Diaqua-bis-(pyridine-2-sulfonato-κN,O)cobalt(II).

The title complex, [Co(C(5)H(4)NO(3)S)(2)(H(2)O)(2)], lies on a twofold rotation axis that relates the two water mol-ecules and the two pyridine-2-sulfonate ions. The Co(II) atom exists in an slightly distorted octa-hedral environment. The N-donor atoms are cis to each other. In the crystal, adjacent mol-ecules are linked by O-H⋯O hydrogen bonds into a layer motif extending along (001).

catena-Poly[[[(2,2'-bipyridine-κN,N')cobalt(II)]-µ-(E)-3,3'-(but-2-ene-2,3-di-yl)dibenzoato-κO,O':O'',O'''] hemihydrate].

The title coordination polymer, {[Co(C(18)H(14)O(4))(C(10)H(8)N(2))]·0.5H(2)O}(n), features a helical polymeric chain that runs along the b axis. The Co atoms are chelated by the carboxyl-ate groups of two 3,3'-(but-2-ene-2,3-di-yl)dibenzoate ligands and the N atoms of a 2,2'-bipyridine ligand. The lattice water mol-ecule is disordered about a center of inversion and is connected to the chain by an O-H⋯O hydrogen bond. The Co(II) atom shows a distorted octa-hedral coordination.

A novel C-type lectin from the shrimp Litopenaeus vannamei possesses anti-white spot syndrome virus activity.

C-type lectins play key roles in pathogen recognition, innate immunity, and cell-cell interactions. Here, we report a new C-type lectin (C-type lectin 1) from the shrimp Litopenaeus vannamei (LvCTL1), which has activity against the white spot syndrome virus (WSSV). LvCTL1 is a 156-residue polypeptide containing a C-type carbohydrate recognition domain with an EPN (Glu(99)-Pro(100)-Asn(101)) motif that has a predicted ligand binding specificity for mannose. Reverse transcription-PCR analysis revealed that LvCTL1 mRNA was specifically expressed in the hepatopancreas of L. vannamei. Recombinant LvCTL1 (rLvCTL1) had hemagglutinating activity and ligand binding specificity for mannose and glucose. rLvCTL1 also had a strong affinity for WSSV and interacted with several envelope proteins of WSSV. Furthermore, we showed that the binding of rLvCTL1 to WSSV could protect shrimps from viral infection and prolong the survival of shrimps against WSSV infection. Our results suggest that LvCTL1 is a mannose-binding C-type lectin that binds to envelope proteins of WSSV to exert its antiviral activity. To our knowledge, this is the first report of a shrimp C-type lectin that has direct anti-WSSV activity.

Studies on aminoisonucleoside modified siRNAs: stability and silencing activity.

A novel class of aminoisonucleoside was synthesized and incorporated into a luciferase gene-targeting siRNA. Structural and functional analyses of such a kind of siRNAs indicated that sense strand modifications with aminoisonucleoside at the 3' or 5' terminal, such as ssIso-1 and ssIso-2, have less effect on RNA duplex thermal and serum stabilities, and their functional activities are also comparable to their native siRNAs. In contrast, antisense strand modifications with aminoisonucleoside at the corresponding positions, such as asIso-2 or asIso-1, bring a striking negative effect on RNA duplex stability but still maintain around 40-50% of gene knockdown.

[Temperature-dependent optical activity and birefringence study of D-alanine single crystal].

The measurement of the anisotropy of optical acitivity and birefringence is one of the most important clues to studying physical properties of a biaxial crystal of D-alanine. In order to investigate a second-order phase transition predicted by A. Salam between two states of D-alanine, the behavior of birefringence and optical activity is useful for the phenomenological approach to the transition mechanism. The optical activity as a peculiar quantity can respond to the modulation of the crystal lattice and to the change in the bonding nature of constituent atoms. In the present paper, the authors use the PEM-90 photoelastic modulator to study the conformation change of D-alanine at the temperature ranging from 220 to 290 K. The temperature dependence of I(2f)/I(dc) showed that the conformation of D-alanine molecule in single crystal changed around 250 K. The obtained results provide an obvious evidence of optical rotation phase transition predicted by Salam.