Publications by authors named "Hongbin Yang"

116 Publications

Comparative analysis of volatile and carotenoid metabolites and mineral elements in the flesh of 17 kiwifruit.

J Food Sci 2021 Jun 19. Epub 2021 Jun 19.

Key Laboratory of Horticultural Plant Biology (Ministry of Education), Huazhong Agricultural University, Wuhan, PR China.

Kiwifruit contains abundant nutritive compounds and is highly favored by the consumers worldwide. Therefore, detailed metabolic profiling is important to provide theoretic basis for the improvement of kiwifruit quality. In this study, the levels of volatiles, carotenoids, and mineral elements in the flesh of 17 kiwifruit accessions were evaluated. Acids and esters were the main volatiles in kiwifruit. During these 17 kiwifruit accessions, "Chenhong," three "Jinyan," and two "Guichang" germplasms were specifically rich in aromatic esters, which might be associated with their special taste. The main carotenoids were lutein, β-carotene, and zeaxanthin, and their levels were also genotype specific, with the green-fleshed "Guichang" having the highest level of carotenoids, and red-fleshed "Fuhong" and "Chenhong" being rich in zeaxanthin. Partial correlation analysis showed that the contents of some mineral elements were significantly correlated with those of specific volatiles and carotenoids, indicating the impacts of mineral elements on the accumulation of volatiles and carotenoids in the kiwifruit flesh. These results indicated that the contents of carotenoids and volatiles seemed to be affected by mineral elements and also provided a new potential method for improving fruit flavor quality in production.
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http://dx.doi.org/10.1111/1750-3841.15796DOI Listing
June 2021

Red light-induced kumquat fruit colouration is attributable to increased carotenoid metabolism regulated by FcrNAC22.

J Exp Bot 2021 Jun 14. Epub 2021 Jun 14.

Key Laboratory of Horticultural Plant Biology (Ministry of Education), College of Horticulture and Forestry Science, Huazhong Agricultural University, Wuhan, China.

Carotenoids play vital roles in the colouration of plant tissues and organs, particularly fruits; however, the regulation of carotenoid metabolism in fruits during ripening is largely unknown. Here, we show that red light (RL) promotes fruit colouration by inducing accelerated degreening and carotenoid accumulation in kumquat fruits. Transcriptome profiling reveals that a NAC family transcription factor, FcrNAC22 is specifically induced in RL-irradiated fruits. FcrNAC22 localizes to the nucleus, and its gene expression is up-regulated as fruits change colour. Results from dual luciferase, yeast one-hybrid (Y1H) assays and electrophoretic mobility shift assays (EMSAs) indicate that FcrNAC22 directly binds to and activates the promoters of three genes (i.e. FcrLCYB1, FcrBCH2 and FcrNCED5) encoding key enzymes in carotenoid metabolic pathway. Moreover, FcrNAC22 overexpression in citrus and tomato fruits as well as in citrus callus enhances expression of a dozen of carotenoid biosynthetic genes including the aforementioned three, accelerates plastid conversion into chromoplasts, and promotes colour change. Knock down of FcrNAC22 expression in transient transformed citrus fruits attenuates fruit colouration induced by red light. Taken together, our results demonstrate that FcrNAC22 is an important transcription factor that mediates RL-induced fruit colouration via upregulation of carotenoid metabolism in citrus and perhaps in other plants.
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http://dx.doi.org/10.1093/jxb/erab283DOI Listing
June 2021

Recent advances in single atom catalysts for the electrochemical carbon dioxide reduction reaction.

Chem Sci 2021 Apr 26;12(20):6800-6819. Epub 2021 Apr 26.

School of Chemical and Biomedical Engineering, Nanyang Technological University 62 Nanyang Drive Singapore 637459 Singapore

The electrochemical carbon dioxide reduction reaction (CORR) offers a promising solution to mitigate carbon emission and at the same time generate valuable carbonaceous chemicals/fuels. Single atom catalysts (SACs) are encouraging to catalyze the electrochemical CORR due to the tunable electronic structure of the central metal atoms, which can regulate the adsorption energy of reactants and reaction intermediates. Moreover, SACs form a bridge between homogeneous and heterogeneous catalysts, providing an ideal platform to explore the reaction mechanism of electrochemical reactions. In this review, we first discuss the strategies for promoting the CORR performance, including suppression of the hydrogen evolution reaction (HER), generation of C products and formation of C products. Then, we summarize the recent developments in regulating the structure of SACs toward the CORR based on the above aspects. Finally, several issues regarding the development of SACs for the CORR are raised and possible solutions are provided.
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http://dx.doi.org/10.1039/d1sc01375kDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8153444PMC
April 2021

[Status and influential factors of water-borne diseases in bathing beaches in three cities of China from 2019 to 2020].

Wei Sheng Yan Jiu 2021 May;50(3):472-475

National Center for Rural Water Supply, Technical Guidance, Chinese Center for Disease Control and Prevention, Beijing 102200, China.

Objective: To understand the health status and influencing factors of people in bathing beach after bathing.

Methods: A questionnaire survey was conducted among the beach tourists in Hebei, Shandong and Shanghai Provinces from May to September, 2019-2020, including personal basic information, seawater/beach exposure in the last 7 days, beach activities, personal protective measures, physical health, related symptoms or diseases after bathing, etc. The seawater samples and sand of the three bathing beaches were sampled and detected.

Results: A total of 1222 valid questionnaires were collected. Skin infection(26. 19%), nasal congestion(12. 36%) and eye infection(8. 18%) were the most common symptoms of the tourist after seawater bath. Multivariate logistic regression analysis showed that previous physical discomfort(OR=0. 08-140. 73, 95%CI 0. 04-443. 64) was the common factor of all symptoms(P& lt; 0. 05), the risk factors of stomach cramps, eye infection, nasal congestion and sore throat were no wear of turbinate(OR=4. 65, 95% CI 1. 53-14. 08) and goggles(OR=541. 52, 95% CI 121. 58-2411. 85), swallowing seawater(OR=2. 29-79. 78, 95%CI 19. 83-296. 78) respectively(P& lt; 0. 05).

Conclusion: Personal protective measures and physical conditions affect people& apos; s symptoms and diseases after bathing. There is microbial pollution in beach water and sand.
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http://dx.doi.org/10.19813/j.cnki.weishengyanjiu.2021.03.021DOI Listing
May 2021

Discovery of Natural Products Targeting NQO1 via an Approach Combining Network-Based Inference and Identification of Privileged Substructures.

J Chem Inf Model 2021 May 6;61(5):2486-2498. Epub 2021 May 6.

Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.

NAD(P)H:quinone oxidoreductase 1 (NQO1) has been shown to be a potential therapeutic target for various human diseases, such as cancer and neurodegenerative disorders. Recent advances in computational methods, especially network-based methods, have made it possible to identify novel compounds for a target with high efficiency and low cost. In this study, we designed a workflow combining network-based methods and identification of privileged substructures to discover new compounds targeting NQO1 from a natural product library. According to the prediction results, we purchased 56 compounds for experimental validation. Without the assistance of privileged substructures, 31 compounds (31/56 = 55.4%) showed IC < 100 μM, and 11 compounds (11/56 = 19.6%) showed IC < 10 μM. With the assistance of privileged substructures, the two success rates were increased to 61.8 and 26.5%, respectively. Seven natural products further showed inhibitory activity on NQO1 at the cellular level, which may serve as lead compounds for further development. Moreover, network analysis revealed that osthole may exert anticancer effects against multiple cancer types by inhibiting not only carbonic anhydrases IX and XII but also NQO1. Our workflow and computational methods can be easily applied in other targets and become useful tools in drug discovery and development.
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http://dx.doi.org/10.1021/acs.jcim.1c00260DOI Listing
May 2021

CATMoS: Collaborative Acute Toxicity Modeling Suite.

Environ Health Perspect 2021 Apr 30;129(4):47013. Epub 2021 Apr 30.

Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy.

Background: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management. However, it is cost- and time-prohibitive to evaluate all new and existing chemicals using traditional rodent acute toxicity tests. models built using existing data facilitate rapid acute toxicity predictions without using animals.

Objectives: The U.S. Interagency Coordinating Committee on the Validation of Alternative Methods (ICCVAM) Acute Toxicity Workgroup organized an international collaboration to develop models for predicting acute oral toxicity based on five different end points: Lethal Dose 50 ( value, U.S. Environmental Protection Agency hazard (four) categories, Globally Harmonized System for Classification and Labeling hazard (five) categories, very toxic chemicals [ ()], and nontoxic chemicals ().

Methods: An acute oral toxicity data inventory for 11,992 chemicals was compiled, split into training and evaluation sets, and made available to 35 participating international research groups that submitted a total of 139 predictive models. Predictions that fell within the applicability domains of the submitted models were evaluated using external validation sets. These were then combined into consensus models to leverage strengths of individual approaches.

Results: The resulting consensus predictions, which leverage the collective strengths of each individual model, form the Collaborative Acute Toxicity Modeling Suite (CATMoS). CATMoS demonstrated high performance in terms of accuracy and robustness when compared with results.

Discussion: CATMoS is being evaluated by regulatory agencies for its utility and applicability as a potential replacement for rat acute oral toxicity studies. CATMoS predictions for more than 800,000 chemicals have been made available via the National Toxicology Program's Integrated Chemical Environment tools and data sets (ice.ntp.niehs.nih.gov). The models are also implemented in a free, standalone, open-source tool, OPERA, which allows predictions of new and untested chemicals to be made. https://doi.org/10.1289/EHP8495.
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http://dx.doi.org/10.1289/EHP8495DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8086800PMC
April 2021

An Advanced Material with Synergistic Viscoelasticity Enhancement of Hydrophobically Associated Water-Soluble Polymer and Surfactant.

Macromol Rapid Commun 2021 Jun 27;42(11):e2100033. Epub 2021 Apr 27.

Key Laboratory of Unconventional Oil & Gas Development, Ministry of Education, China University of Petroleum (East China), Qingdao, 266580, P. R. China.

In order to prepare materials with controllable properties, changeable microstructure, and high viscoelasticity solution with low polymer and surfactant concentration, a composite is constituted by adding surfactant (sodium dodecyl sulfate, SDS) to hydrophobically associated water-soluble polymer (abbreviated as PAAC) solution. The viscoelasticity, aggregate microstructure, and interaction mechanism of the composite are investigated by rheometery, Cryo-transmission electron microscopy (Cryo-TEM), and fluorescence spectrum. The results show that when the mass ratio of polymer to surfactant is 15:1, the viscosity of the composite reaches the maximum. The viscosity of the composite system increases hundredfold. The viscosity plateau under dynamic shear is generated. The composite has the properties of high viscoelasticity, strong shear thinning behavior, and good salt tolerance, and temperature resistance. The maximum viscosity of the composite is shown at the salinity of 20000 mg L . In addition, there is no phase separation in the composite with the increase of polymer and surfactant concentration, which indicates the good stability of the system. It is proposed a method to obtain a high viscoelasticity solution by adding surfactants without wormlike micelles to a hydrophobically associated water-soluble polymer solution.
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http://dx.doi.org/10.1002/marc.202100033DOI Listing
June 2021

Network-based modeling of herb combinations in traditional Chinese medicine.

Brief Bioinform 2021 Apr 8. Epub 2021 Apr 8.

Faculty of Medicine of the University of Helsinki and Group Leader of Network Pharmacology for Precision Medicine group, Finland.

Traditional Chinese medicine (TCM) has been practiced for thousands of years for treating human diseases. In comparison to modern medicine, one of the advantages of TCM is the principle of herb compatibility, known as TCM formulae. A TCM formula usually consists of multiple herbs to achieve the maximum treatment effects, where their interactions are believed to elicit the therapeutic effects. Despite being a fundamental component of TCM, the rationale of combining specific herb combinations remains unclear. In this study, we proposed a network-based method to quantify the interactions in herb pairs. We constructed a protein-protein interaction network for a given herb pair by retrieving the associated ingredients and protein targets, and determined multiple network-based distances including the closest, shortest, center, kernel, and separation, both at the ingredient and at the target levels. We found that the frequently used herb pairs tend to have shorter distances compared to random herb pairs, suggesting that a therapeutic herb pair is more likely to affect neighboring proteins in the human interactome. Furthermore, we found that the center distance determined at the ingredient level improves the discrimination of top-frequent herb pairs from random herb pairs, suggesting the rationale of considering the topologically important ingredients for inferring the mechanisms of action of TCM. Taken together, we have provided a network pharmacology framework to quantify the degree of herb interactions, which shall help explore the space of herb combinations more effectively to identify the synergistic compound interactions based on network topology.
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http://dx.doi.org/10.1093/bib/bbab106DOI Listing
April 2021

Health-Related Quality of Life and Its Influencing Factors for Elderly Patients With Hypertension: Evidence From Heilongjiang Province, China.

Front Public Health 2021 16;9:654822. Epub 2021 Mar 16.

School of Health Management, Harbin Medical University, Harbin, China.

Hypertension is one of the most common public health issues worldwide. However, few existing studies examining health-related quality of life (HRQoL) were conducted on elderly patients with hypertension in China. Hence, this study aimed to assess the HRQoL of elderly patients with hypertension and its influencing factors using EuroQol five-dimensional-three-level (EQ-5D-3L) in China. Data were obtained from the 6th National Health Service Survey in Heilongjiang province from June to July 2018, with a stratified multistage random cluster sampling method. All eligible participants were interviewed using a standardized questionnaire, which included the EQ-5D-3L, socio-demographics characteristics, clinical and lifestyle characteristics. The mean EQ-5D index scores for the different subgroups were evaluated using ANOVA. A Tobit regression model was also employed to analyze the potential factors influencing HRQoL. A total of 705 elderly patients with hypertension were included in this study. The mean EQ-5D utility score was 0.79 [standard deviation (SD) = 0.23]. The proportion of participants reporting pain/discomfort problems was the highest (57.0%), while problems in self-care was the lowest (17.2%). Influencing factors of HRQoL for elderly patients with hypertension included gender, age, income, education level, physical activity, health examination and coexisting diseases. Specifically, the female gender, being above 80 years old, having a lower education and/or higher income, and the presence of coexisting diseases were associated with lower utility index. In contrast, regular physical activity and medical examination had a positive impact on the HRQoL of elderly hypertension patients. Overall, elderly patients with hypertension in China have a lower HRQoL than the general population. To improve the HRQoL of elderly patients with hypertension, it is imperative that better public health education is provided to enhance the knowledge of hypertension, encourage the adoption of healthy habits such as regular physical activity and medical examination, and improve the management of coexisting diseases. More care should also be directed to males with hypertension who are above 80 years old.
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http://dx.doi.org/10.3389/fpubh.2021.654822DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8007785PMC
May 2021

A substantia innominata-midbrain circuit controls a general aggressive response.

Neuron 2021 05 18;109(9):1540-1553.e9. Epub 2021 Mar 18.

Department of Neurobiology and Department of Neurology of Second Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou 310058, China; NHC and CAMS Key Laboratory of Medical Neurobiology, MOE Frontier Science Center for Brain Research and Brain-Machine Integration, School of Brain Science and Brain Medicine, Zhejiang University, Hangzhou, China. Electronic address:

Although aggressive behaviors are universal and essential for survival, "uncontrollable" and abnormal aggressive behaviors in animals or humans may have severe adverse consequences or social costs. Neural circuits regulating specific forms of aggression under defined conditions have been described, but how brain circuits govern a general aggressive response remains unknown. Here, we found that posterior substantia innominata (pSI) neurons responded to several aggression-provoking cues with the graded activity of differential dynamics, predicting the aggressive state and the topography of aggression in mice. Activation of pSI neurons projecting to the periaqueductal gray (PAG) increased aggressive arousal and robustly initiated/promoted all the types of aggressive behavior examined in an activity-level-dependent manner. Inactivation of the pSI circuit largely blocked diverse aggressive behaviors but not mating. By encoding a general aggressive response, the pSI-PAG circuit universally drives multiple aggressive behaviors and may provide a potential target for alleviating human pathological aggression.
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http://dx.doi.org/10.1016/j.neuron.2021.03.002DOI Listing
May 2021

Assessment of the health utility of patients with leukemia in China.

Health Qual Life Outcomes 2021 Feb 27;19(1):65. Epub 2021 Feb 27.

National University Singapore Saw Swee Hock School of Public Health, Singapore, 117549, Singapore.

Objectives: This study aimed to assess the health utility of leukemia patients in China using the EQ-5D-5L, compare it with the population norms, and identify the potential factors associated with health utility.

Methods: A hospital based cross-sectional survey was conducted in three tertiary hospitals from July 2015 to February 2016. A total of 186 patients with leukemia completed the EQ-5D-5L and their health utility scores were calculated using the Chinese value set. EQ-5D-5L utility and dimensions scores of leukemia patients were compared with China's population norms using Kruskal-Wallis test and chi square test. Potential factors associated with health utility were identified using Tobit regression.

Results: The mean EQ-5D-5L utility scores of patients with leukemia, grouped by either gender or age, were significantly lower than those of the general population (p < 0.001). The same results were found for individual dimensions of EQ-5D-5L, where leukemia patients reported more health problems than the general population (p < 0.001). The utility score of leukemia patients was found to be significantly related to medical insurance, religious belief, comorbidities, social support and ECOG performance status.

Conclusion: This study indicated that leukemia patients have worse health status compared to the general population of China and that multiple factors affect the health utility of the patients. The utility scores reported in this study could be useful in future cost-utility analysis.
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http://dx.doi.org/10.1186/s12955-021-01711-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7913428PMC
February 2021

Progress of polymer gels for conformance control in oilfield.

Adv Colloid Interface Sci 2021 Mar 24;289:102363. Epub 2021 Jan 24.

Key Laboratory of Unconventional Oil & Gas Development, China University of Petroleum (East China), Ministry of Education, Qingdao 266580, PR China; School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, PR China; Kazakh-British Technical University, Almaty 050000, Kazakhstan.

For the past decades, long-term water flooding processes have led to water channeling in mature reservoirs, which is a severe problem in oilfields. The development of better plugging ability and cost-effective polymer gel is a key aspect for the control of excess water production. Research on polymer gel applicable in a heterogeneous reservoir to plug high permeable channels has been growing significantly as revealed by numerous published scientific papers. This review intends to discuss the polymer gel techniques from innovations to applications. The related difficulties and future prospects of polymer gels are also covered. Developments of polymer gels to resist temperature, early gel formation, synergistic mechanisms and influence of pH, high salinity are systematically emphasized. The review provides a basis to develop polymer gels for future applications in oilfields to meet harsh reservoir conditions. It will assist the researchers to further develop polymer gels to improve the oil recovery from mature reservoirs under economic conditions to meet the requirements of future oilfields.
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http://dx.doi.org/10.1016/j.cis.2021.102363DOI Listing
March 2021

Multidisciplinary Team Management of Severe Hemophilia A with Non-ST Elevation Myocardial Infarction.

Int Med Case Rep J 2021 27;14:15-20. Epub 2021 Jan 27.

Department of Hematology, Anhui Provincial Hospital, Anhui Medical University, Hefei, People's Republic of China.

Elderly patients with hemophilia A have an increased risk of age-related thrombotic diseases, such as myocardial infarction. The relevant risk factors are comparable to those in the normal elderly population. However, their diagnosis and treatment are difficult. We report a case of a 53-year-old man with severe hemophilia A who presented with non-ST elevation myocardial infarction (NSTEMI), and this is the first report of successful treatment of such a patient in China. The patient presented with chest tightness, palpitations, and dyspnea after excessive alcohol consumption. He developed hypotension and shock, which rapidly progressed to respiratory and cardiac arrest and loss of consciousness. Immediate cardiopulmonary resuscitation was initiated, along with respiratory and cardiovascular management. Hematologic management with factor VIII (FVIII) replacement therapy and concurrent aspirin coupled with enoxaparin sodium, were also employed. As the patient's condition was diagnosed as acute NSTEMI, a percutaneous coronary intervention was not performed. The patient showed significant improvement after 1 month; he was able to walk independently and was discharged. Based on the medication order, the patient was continuously treated with FVIII prophylaxis, clopidogrel tablets, and atorvastatin tablets after discharge to prevent the recurrence of cardiovascular events. The acute coronary syndrome incidence rate is similar in patients with hemophilia and the general population. Multidisciplinary collaborative management is required. The multidisciplinary team needs to develop its diagnosis and treatment process flow, and treatment should be individualized using or anticoagulation/antiplatelet therapy based on the patient's medical history.
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http://dx.doi.org/10.2147/IMCRJ.S289483DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7850465PMC
January 2021

Comparison of Cellular Morphological Descriptors and Molecular Fingerprints for the Prediction of Cytotoxicity- and Proliferation-Related Assays.

Chem Res Toxicol 2021 Feb 1;34(2):422-437. Epub 2021 Feb 1.

Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

Cell morphology features, such as those from the Cell Painting assay, can be generated at relatively low costs and represent versatile biological descriptors of a system and thereby compound response. In this study, we explored cell morphology descriptors and molecular fingerprints, separately and in combination, for the prediction of cytotoxicity- and proliferation-related assay endpoints. We selected 135 compounds from the MoleculeNet ToxCast benchmark data set which were annotated with Cell Painting readouts, where the relatively small size of the data set is due to the overlap of required annotations. We trained Random Forest classification models using nested cross-validation and Cell Painting descriptors, Morgan and ErG fingerprints, and their combinations. While using leave-one-cluster-out cross-validation (with clusters based on physicochemical descriptors), models using Cell Painting descriptors achieved higher average performance over all assays (Balanced Accuracy of 0.65, Matthews Correlation Coefficient of 0.28, and AUC-ROC of 0.71) compared to models using ErG fingerprints (BA 0.55, MCC 0.09, and AUC-ROC 0.60) and Morgan fingerprints alone (BA 0.54, MCC 0.06, and AUC-ROC 0.56). While using random shuffle splits, the combination of Cell Painting descriptors with ErG and Morgan fingerprints further improved balanced accuracy on average by 8.9% (in 9 out of 12 assays) and 23.4% (in 8 out of 12 assays) compared to using only ErG and Morgan fingerprints, respectively. Regarding feature importance, Cell Painting descriptors related to nuclei texture, granularity of cells, and cytoplasm as well as cell neighbors and radial distributions were identified to be most contributing, which is plausible given the endpoint considered. We conclude that cell morphological descriptors contain complementary information to molecular fingerprints which can be used to improve the performance of predictive cytotoxicity models, in particular in areas of novel structural space.
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http://dx.doi.org/10.1021/acs.chemrestox.0c00303DOI Listing
February 2021

Isolation and comparative proteomic analysis of mitochondria from the pulp of ripening citrus fruit.

Hortic Res 2021 Feb 1;8(1):31. Epub 2021 Feb 1.

National R&D Centre for Citrus Preservation, Key Laboratory of Horticultural Plant Biology (Ministry of Education), College of Horticulture and Forestry Science, Huazhong Agricultural University, Wuhan, 430070, People's Republic of China.

Mitochondria are crucial for the production of primary and secondary metabolites, which largely determine the quality of fruit. However, a method for isolating high-quality mitochondria is currently not available in citrus fruit, preventing high-throughput characterization of mitochondrial functions. Here, based on differential and discontinuous Percoll density gradient centrifugation, we devised a universal protocol for isolating mitochondria from the pulp of four major citrus species, including satsuma mandarin, ponkan mandarin, sweet orange, and pummelo. Western blot analysis and microscopy confirmed the high purity and intactness of the isolated mitochondria. By using this protocol coupled with a label-free proteomic approach, a total of 3353 nonredundant proteins were identified. Comparison of the four mitochondrial proteomes revealed that the proteins commonly detected in all proteomes participate in several typical metabolic pathways (such as tricarboxylic acid cycle, pyruvate metabolism, and oxidative phosphorylation) and pathways closely related to fruit quality (such as γ-aminobutyric acid (GABA) shunt, ascorbate metabolism, and biosynthesis of secondary metabolites). In addition, differentially abundant proteins (DAPs) between different types of species were also identified; these were found to be mainly involved in fatty acid and amino acid metabolism and were further confirmed to be localized to the mitochondria by subcellular localization analysis. In summary, the proposed protocol for the isolation of highly pure mitochondria from different citrus fruits may be used to obtain high-coverage mitochondrial proteomes, which can help to establish the association between mitochondrial metabolism and fruit storability or quality characteristics of different species and lay the foundation for discovering novel functions of mitochondria in plants.
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http://dx.doi.org/10.1038/s41438-021-00470-wDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7848011PMC
February 2021

Monitoring and risk assessment of pesticide residue in plant-soil-groundwater systxem about medlar planting in Golmud.

Environ Sci Pollut Res Int 2021 Jun 23;28(21):26413-26426. Epub 2021 Jan 23.

School of Environmental Science and Engineering, Chang'an University, Xi'an, 710054, China.

Farm worker and consumers are vulnerable to the potentially toxic pesticides accumulated in the environment and food. Nonetheless, few studies have investigated the pesticide pollution and risk in the medlar planting site at a large scale. Hereupon, this study focused on the pesticide contamination distribution, their potential risk assessment of contaminated sites and dietary. The 11 pesticide pollution sources were collected from the five systems of fruit, leaf, soil, groundwater, and honey based on a systematic review in medlar planting site. Seventy-six samples were analyzed by chromatography technique. Residues of 4 (36.7%) compounds were found in the samples. The most distributed pesticides were imidacloprid for all samples, followed by avermectin for leaf, soil, groundwater, and honey, and carbendazim for leaf, glyphosate for soil, and those with the highest average concentrations were carbendazim (3.8-8.4 mg/kg of leaf) and glyphosate (0.21-1.3 mg/kg of soil). The vertical migration characteristic of imidacloprid was relatively stable, and the residual concentration gradually declined with the increase of burial depth. However, glyphosate tended to accumulate gradually or was close to the surface concentration with the increase of burial depth. The distribution of abamectin had no obvious regularity. Imidacloprid was lower than the MRL in fruit and honey. Imidacloprid, avermectin, and glyphosate no MRL in soil and groundwater are set. Using the monitoring data, potential health risk come from fruit, soil, and groundwater was evaluated. The HI and HQ could be considered safe for pesticide residues in fruit, soil, and groundwater. Even if these results are in general safe to eat, the effects of insecticide on human health, especially on genetic toxicity, have gradually aroused more attention. To minimize the increasing human health risk, this study suggests that authorities must regulate the usage of agrochemicals, to strengthen the controls for effective implementation of the pesticide bans.
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http://dx.doi.org/10.1007/s11356-021-12403-0DOI Listing
June 2021

Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure.

Biol Direct 2021 Jan 18;16(1). Epub 2021 Jan 18.

Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.

Background: Drug-induced liver injury (DILI) is a major safety concern characterized by a complex and diverse pathogenesis. In order to identify DILI early in drug development, a better understanding of the injury and models with better predictivity are urgently needed. One approach in this regard are in silico models which aim at predicting the risk of DILI based on the compound structure. However, these models do not yet show sufficient predictive performance or interpretability to be useful for decision making by themselves, the former partially stemming from the underlying problem of labeling the in vivo DILI risk of compounds in a meaningful way for generating machine learning models.

Results: As part of the Critical Assessment of Massive Data Analysis (CAMDA) "CMap Drug Safety Challenge" 2019 ( http://camda2019.bioinf.jku.at ), chemical structure-based models were generated using the binarized DILIrank annotations. Support Vector Machine (SVM) and Random Forest (RF) classifiers showed comparable performance to previously published models with a mean balanced accuracy over models generated using 5-fold LOCO-CV inside a 10-fold training scheme of 0.759 ± 0.027 when predicting an external test set. In the models which used predicted protein targets as compound descriptors, we identified the most information-rich proteins which agreed with the mechanisms of action and toxicity of nonsteroidal anti-inflammatory drugs (NSAIDs), one of the most important drug classes causing DILI, stress response via TP53 and biotransformation. In addition, we identified multiple proteins involved in xenobiotic metabolism which could be novel DILI-related off-targets, such as CLK1 and DYRK2. Moreover, we derived potential structural alerts for DILI with high precision, including furan and hydrazine derivatives; however, all derived alerts were present in approved drugs and were over specific indicating the need to consider quantitative variables such as dose.

Conclusion: Using chemical structure-based descriptors such as structural fingerprints and predicted protein targets, DILI prediction models were built with a predictive performance comparable to previous literature. In addition, we derived insights on proteins and pathways statistically (and potentially causally) linked to DILI from these models and inferred new structural alerts related to this adverse endpoint.
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http://dx.doi.org/10.1186/s13062-020-00285-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7814730PMC
January 2021

Measurement Properties of the EQ-5D-5L and EQ-5D-3L in Six Commonly Diagnosed Cancers.

Patient 2021 03 30;14(2):209-222. Epub 2020 Oct 30.

National University of Singapore, Saw Swee Hock School of Public Health, Singapore, Singapore.

Background: This study aimed to compare the measurement properties of the EQ-5D-3L (3L) and EQ-5D-5L (5L) in cancer patients.

Methods: A consecutive sample of inpatients with lung, breast, colorectal, liver, gastric, or thyroid cancer were interviewed using the 3L, 5L, and Functional Assessment of Cancer Therapy-General (FACT-G) questionnaires, and a subgroup was invited to complete the 3L and 5L again. Kappa and intraclass correlation coefficient were used to assess test-retest reliability, and Spearman's correlation between the EQ-5D and FACT-G was evaluated to assess convergent validity. Comparison of subgroups defined using Eastern Cooperative Oncology Group status and cancer stage were performed to assess known-group validity and discriminatory power using the F-statistic and area under the receiver-operating characteristics curve. All analyses were also performed for each subgroup of cancer patients.

Results: A total of 416 cancer patients completed the baseline questionnaire and 90 patients also completed the follow-up survey after 2 days. Ceiling effects were smaller in 5L (10.1%) than in 3L (17.8%). The test-retest reliability and convergent validity of the 5L were slightly better than those of the 3L. Both the 3L and 5L showed known-group validity; however, the 5L index showed better discriminatory power. Similar trends were found in the six types of cancers.

Conclusion: In general, 5L appears to have better measurement properties than 3L for measuring the health-related quality of life of cancer patients. While both the 3L and 5L are suitable, 5L should be preferable to 3L for use in cancer outcomes research.
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http://dx.doi.org/10.1007/s40271-020-00466-zDOI Listing
March 2021

pH-Responsive aggregates transition from spherical micelles to WLMs induced by hydrotropes based on the dynamic imine bond.

Soft Matter 2020 Nov;16(42):9705-9711

Key Laboratory of Unconventional Oil & Gas Development (China University of Petroleum (East China)), Ministry of Education, Qingdao 266580, P. R. China.

In recent years, the use of dynamic chemical bonds to construct stimulus-responsive micelle systems has received increasing attention. However, current reports focus on the construction of dynamic covalent bond surfactants using dynamic chemical bonds, and the method of applying dynamic covalent bonds to hydrotropes has not been reported yet. In this study, a novel pH-responsive worm-like micelle system was constructed by mixing cetyltrimethylammonium bromide (CTAB), 4-hydroxybenzaldehyde (HB) and p-toluidine (MB) at the molar ratio of 60 mM : 40 mM : 40 mM. The formation mechanism of the dynamic covalent bond hydrotropes and the rheological behavior of the micelles were investigated via rheology, 1H-NMR spectroscopy and Cryo-TEM. The results show that as the pH increases, the viscosity of the solution first decreases and then increases rapidly. The microscopic aggregates in the solution transition from spherical micelles to worm-like micelles (WLMs), and the solution changes from a water-like fluid without viscosity to a gel system that can withstand its own weight. The transformation of the aggregates and their rheology can be attributed to the formation of MB-HB-, which is a type of hydrotrope with dynamic covalent bonds. Moreover, the transition from spherical micelles to worm-like micelles in this system is reversible.
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http://dx.doi.org/10.1039/d0sm01413cDOI Listing
November 2020

The IAA- and ABA-responsive transcription factor CgMYB58 upregulates lignin biosynthesis and triggers juice sac granulation in pummelo.

Hortic Res 2020 1;7:139. Epub 2020 Sep 1.

Key Laboratory of Horticultural Plant Biology, Ministry of Education, Wuhan, Hubei 430070 China.

In citrus, lignin overaccumulation in the juice sac results in granulation and an unpleasant fruit texture and taste. By integrating metabolic phenotyping and transcriptomic analyses, we found 702 differentially expressed genes (DEGs), including 24 transcription factors (TFs), to be significantly correlated with lignin content. was further identified as a critical R2R3 MYB TF involved in lignin overaccumulation owing to its high transcript levels in Huanong Red-fleshed pummelo (HR, ) fruits. Transient expression of led to an increase in the lignin content in the pummelo fruit mesocarp, whereas its stable overexpression significantly promoted lignin accumulation and upregulated 19 lignin biosynthetic genes. Among these genes, , , , and were directly modulated by CgMYB58 through interaction with their promoter regions. Moreover, we showed that juice sac granulation in pummelo fruits could be affected by indole-3-acetic acid (IAA) and abscisic acid (ABA) treatments. In HR pummelo, ABA significantly accelerated this granulation, whereas IAA effectively inhibited this process. Taken together, these results provide novel insight into the lignin accumulation mechanism in citrus fruits. We also revealed the theoretical basis via exogenous IAA application, which repressed the expression of and its target genes, thus alleviating juice sac granulation in orchards.
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http://dx.doi.org/10.1038/s41438-020-00360-7DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7458917PMC
September 2020

Variations of membrane fatty acids and epicuticular wax metabolism in response to oleocellosis in lemon fruit.

Food Chem 2021 Feb 25;338:127684. Epub 2020 Aug 25.

College of Horticulture & Forestry Sciences, Huazhong Agricultural University, Wuhan 430070, PR China; Institute of Tropical and Subtropical Cash Crops, Yunnan Academy of Agricultural Sciences, Baoshan 675800, PR China; Key Laboratory of Horticultural Plant Biology, Ministry of Education, Wuhan 430070, PR China. Electronic address:

Oleocellosis is a physiological disorder causing blemishes on fruit surface. This study investigated the influence of oleocellosis on the membrane fatty acids and wax in lemon fruit rinds at the morphological, physiological, metabolic and molecular levels by using a variety with a high incidence rate of oleocellosis (green lemon). Oleocellosis-damaged rinds showed loose and flaky wax layers with more fissures on the surface, as well as higher contents of C16 and C18 fatty acids and very long chain (VLC) fatty alkanes while lower contents of VLC fatty aldehydes. The main differentially expressed genes, including FabZ, FAD2 and SAD6 involved in the accumulation of C16 and C18 fatty acids and CER1 involved in the transformation of VLC fatty aldehydes to VLC fatty alkanes, were up-regulated by oleocellosis. These results indicate that oleocellosis accelerates the accumulation of membrane free fatty acids and transformation of VLC fatty aldehydes to VLC fatty alkanes.
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http://dx.doi.org/10.1016/j.foodchem.2020.127684DOI Listing
February 2021

[Effectiveness comparison of LARS artificial ligament and autogenous hamstring tendon in one-stage reconstruction of anterior and posterior cruciate ligaments].

Zhongguo Xiu Fu Chong Jian Wai Ke Za Zhi 2020 Aug;34(8):1018-1024

Department of Bone and Joint Surgery, Affiliated Hospital of Southwest Medical University, Luzhou Sichuan, 646000, P.R.China.

Objective: To compare the effectiveness of arthroscopic one-stage reconstruction of anterior cruciate ligament (ACL) and posterior cruciate ligament (PCL) with LARS artificial ligament and autogenous hamstring tendon, respectively.

Methods: A retrospective study was performed on 23 patients with ACL and PCL injuries, who were treated with one-stage reconstruction, between June 2013 and June 2017. The ACL and PCL were reconstructed with LARS artificial ligament in 11 patients (artificial ligament group) and autogenous hamstring tendon in 12 patients (autogenous tendon group). There was no significant difference in gender, age, side of injury, cause of injury, time from injury to operation, and preoperative Lysholm score and International Knee Documentation Committee (IKDC) score between the two groups ( >0.05). The operation time, the time of recovery of daily activities and preoperative exercise level, the occurrence of surgical-related complications, Lysholm score, IKDC score, and the results of knee stability assessment were recorded and compared between the two groups.

Results: The operation time and the time of recovery of daily activities and preoperative exercise level were significantly shorter in artificial ligament group than in autogenous tendon group ( <0.05). All incisions healed primarily. In autogenous tendon group, the common fibular nerve injury occurred in 1 case and intermuscular vein thrombosis occurred in 1 case. No complication occurred in the remaining patients of the two groups. All the patients were followed up 24-54 months (mean, 36.4 months). At last follow-up, the Lysholm score and IKDC score of the two groups were significantly higher than preoperative scores ( <0.05). There was no significant difference between the two groups ( >0.05). The varus and valgus stress tests of the two groups were negative. There was no significant difference in anterior drawer test, posterior drawer test, and Lachman test between the two groups ( >0.05).

Conclusion: The effectiveness of arthroscopic one-stage reconstruction of ACL and PCL with LARS artificial ligament or autogenous hamstring tendon was similar. The knee function and stability recover well. But the patients with LARS artificial ligament reconstruction can resume daily activities and return to exercise earlier.
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http://dx.doi.org/10.7507/1002-1892.201908051DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8171912PMC
August 2020

The advances of organic chromium based polymer gels and their application in improved oil recovery.

Adv Colloid Interface Sci 2020 Aug 20;282:102214. Epub 2020 Jul 20.

Key Laboratory of Unconventional Oil & Gas Development (China University of Petroleum (East China)), Ministry of Education, Qingdao 266580, PR China; School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, PR China; Kazakh-British Technical University, Almaty 050000, Kazakhstan. Electronic address:

In recent years, with the further development of old oilfields, in order to further improve the oil recovery, they must be conformance controlled. Among various types of conformance control methods, polymer gels composed of polymers and crosslinkers have attracted widespread attention because of their efficiency and low costs. Among them, organic chromium gels with their good formation adaptability and high stability have been fully developed in recent decades. This review introduces the different types of polymers and crosslinkers used in the preparation of organic chromium gels, and the mechanisms of affecting their performance are analyzed. On this basis, the organic chromium gels for different formation conditions are introduced, including nanoparticle-reinforced and compound organic chromium gels. At the same time, evaluation methods of organic chromium gels are introduced, while the focus is on the in-situ measurement method (mirco-rheology) of gel formation time developed in recent decades. Based on the currently developed organic chromium gel and the analysis of the development status in oilfields, future directions like the use of supramolecular organic chromium gel and shear organic chromium gel are suggested.
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http://dx.doi.org/10.1016/j.cis.2020.102214DOI Listing
August 2020

Insights into the synergistic mechanism of target resistance: A case study of N. lugens RDL-GABA receptors and fipronil.

Biophys Chem 2020 10 9;265:106426. Epub 2020 Jul 9.

Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China. Electronic address:

It is known that a single mutation exerts moderate resistance to pesticide, while double mutations (DM) cause severe resistance problem through synergistic effect, and even result in failure application of pesticides. However, little is known about how double mutations would synergistically cause much high resistance level. In this work, computational studies were performed on the interaction of fipronil with N. lugens RDL-GABA receptors, to see how single and double mutations changed receptor structure properties and then conferred distinct resistance levels. The A2'S mutation displayed relative weak influence on receptor structure properties. The R0'Q mutation, which has not been detected in the absence of A2'S, however could deeply alter the electrostatic potential around the inner pore region and significantly narrow the bottom region around -2'Pro. For the DM system, the synergistic effect of two mutations lead to similar pore diameters to the WT system, except for the slightly reduced middle part. Docking study and binding free energy calculation revealed that fipronil displayed binding potencies in the order of WT > A2'S > R0'Q > DM systems, coinciding well with the reported fipronil sensitivity trends and resistance levels.
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http://dx.doi.org/10.1016/j.bpc.2020.106426DOI Listing
October 2020

Carbon-based dots for the electrochemical production of hydrogen peroxide.

Chem Commun (Camb) 2020 Jul 9;56(55):7609-7612. Epub 2020 Jun 9.

MOE Key Laboratory for Analytical Science of Food Safety and Biology, Fujian Provincial Key Laboratory of Analysis and Detection Technology for Food Safety, College of Chemistry, Fuzhou University, Fuzhou, China.

In this study, natural graphite was liquid exfoliated in the presence of single-layer carbon-based dots (CDs), which were used as intercalators. It was found that graphene of mainly single-layer has been obtained, on which lots of CDs were deposited. Combining the unique properties of these two materials, the CDs deposited on graphene (G/CDs) are proved to be outstanding catalysts for the electroreduction of oxygen to HO. The results from control experiments and density functional theory calculations demonstrated that the oxygen-containing functional groups on the CDs played a key role in the catalytic activity of the G/CDs.
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http://dx.doi.org/10.1039/c9cc09987eDOI Listing
July 2020

A NAC transcription factor and its interaction protein hinder abscisic acid biosynthesis by synergistically repressing NCED5 in Citrus reticulata.

J Exp Bot 2020 06;71(12):3613-3625

National R&D Center for Citrus Preservation, Key Laboratory of Horticultural Plant Biology, Ministry of Education, Huazhong Agricultural University, Wuhan, P.R. China.

Although abscisic acid (ABA) is a vital regulator of fruit ripening and several transcription factors have been reported to regulate ABA biosynthesis, reports of the effect of ABA on citrus ripening and the regulation of its biosynthesis by a multiple-transcription-factor complex are scarce. In the present study, a systematic metabolic, cytological, and transcriptome analysis of an ABA-deficient mutant (MT) of Citrus reticulata cv. Suavissima confirmed the positive effect of ABA on the citrus ripening process. The analysis of transcriptome profiles indicated that CrNAC036 played an important role in the ABA deficiency of the mutant, most likely due to an effect on the expression of 9-cis-epoxycarotenoid dioxygenase 5 (CrNCED5). Electrophoretic mobility shift assays and dual luciferase assays demonstrated that CrNAC036 can directly bind and negatively regulate CrNCED5 expression. Furthermore, yeast two-hybrid, bimolecular fluorescence complementation, and dual luciferase assays demonstrated that CrNAC036 interacted with CrMYB68, also down-regulating the expression of CrNCED5. Taken together, our results suggest that CrNAC036 and CrMYB68 synergistically inhibit ABA biosynthesis in citrus fruit by regulating the expression of CrNCED5.
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http://dx.doi.org/10.1093/jxb/eraa118DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7475259PMC
June 2020

Amorphous versus Crystalline in Water Oxidation Catalysis: A Case Study of NiFe Alloy.

Nano Lett 2020 Jun 13;20(6):4278-4285. Epub 2020 May 13.

School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore 637459, Singapore.

Catalytic water splitting driven by renewable electricity offers a promising strategy to produce molecular hydrogen, but its efficiency is severely restricted by the sluggish kinetics of the anodic water oxidation reaction. Amorphous catalysts are reported to show better activities of water oxidation than their crystalline counterparts, but little is known about the underlying origin, which retards the development of high-performance amorphous oxygen evolution reaction catalysts. Herein, on the basis of cyclic voltammetry, electrochemical impedance spectroscopy, isotope labeling, and in situ X-ray absorption spectroscopy studies, we demonstrate that an amorphous catalyst can be electrochemically activated to expose active sites in the bulk thanks to the short-range order of the amorphous structure, which greatly increases the number of active sites and thus improves the electrocatalytic activity of the amorphous catalyst in water oxidation.
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http://dx.doi.org/10.1021/acs.nanolett.0c00840DOI Listing
June 2020

Atomically Dispersed Nickel(I) on an Alloy-Encapsulated Nitrogen-Doped Carbon Nanotube Array for High-Performance Electrochemical CO Reduction Reaction.

Angew Chem Int Ed Engl 2020 Jul 12;59(29):12055-12061. Epub 2020 May 12.

School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore, Singapore.

Single-atom catalysts (SACs) show great promise for electrochemical CO reduction reaction (CRR), but the low density of active sites and the poor electrical conduction and mass transport of the single-atom electrode greatly limit their performance. Herein, we prepared a nickel single-atom electrode consisting of isolated, high-density and low-valent nickel(I) sites anchored on a self-standing N-doped carbon nanotube array with nickel-copper alloy encapsulation on a carbon-fiber paper. The combination of single-atom nickel(I) sites and self-standing array structure gives rise to an excellent electrocatalytic CO reduction performance. The introduction of copper tunes the d-band electron configuration and enhances the adsorption of hydrogen, which impedes the hydrogen evolution reaction. The single-nickel-atom electrode exhibits a specific current density of -32.87 mA cm and turnover frequency of 1962 h at a mild overpotential of 620 mV for CO formation with 97 % Faradic efficiency.
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http://dx.doi.org/10.1002/anie.202002984DOI Listing
July 2020

Effects of sodium chloride on rheological behaviour of the gemini-like surfactants.

Soft Matter 2020 Apr;16(16):4024-4031

Key Laboratory of Unconventional Oil & Gas Development (China University of Petroleum (East China)), Ministry of Education, Qingdao 266580, P. R. China. and School of Petroleum Engineering, China University of Petroleum (East China), Qingdao 266580, P. R. China and Kazakh-British Technical University, Almaty 050000, Kazakhstan.

The gemini-like surfactants have been constructed by compounding N-erucamidopropyl-N,N-dimethylamine (UC22AMPM) and o-phthalic acid (o-PA), m-phthalic acid (m-PA), or p-phthalic acid (p-PA), and are denoted as o-EAPA, m-EAPA, and p-EAPA, respectively. It is well known that inorganic salts have significant effects on surfactant aggregates, and herein the effects of sodium chloride (NaCl) on gemini-like surfactants is explored by rheological and dynamic light scattering measurements, and cryo-TEM. It is found that the viscoelasticity of the EAPA systems first increases and then decreases with an increase of the NaCl concentration. And the optimal NaCl concentrations for these three systems are in the order of o-EAPA < m-EAPA < p-EAPA due to different spacer distances between the two carboxyl groups in the phthalic acid. Similar trends in the N,N-dimethyl oleoaminde-propylamine (DOAPA) and o-PA, m-PA, or p-PA systems were also observed. The results show that an appropriate NaCl concentration will promote gemini-like surfactants to form wormlike micelles (WLMs). Upon further increasing the NaCl concentration, the WLMs transform into vesicles. Excessive NaCl concentration will cause the surfactant systems to reach their cloud point and make the surfactants precipitate out. The mechanism of the effects of NaCl is that Cl- reduces the electrostatic repulsion between the headgroups of the surfactants. This work is helpful in understanding the effects of inorganic salts on the surfactants and this study is useful for exploring the practical applications of gemini-like surfactants.
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http://dx.doi.org/10.1039/d0sm00243gDOI Listing
April 2020

Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery.

Chem Res Toxicol 2020 06 5;33(6):1312-1322. Epub 2020 Mar 5.

Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.

Structural alerts are a simple and easy way to identify toxic compounds being widely used in environmental toxicology research and drug discovery. With the emergence of big data techniques in recent years and their applications in chemistry and toxicology, computational approaches have become a promising method to identify structural alerts. In this Review, we describe the recent progress in computational methods for identification of structural alerts and their applications in toxicology. Two major computational approaches, namely frequency analysis and interpretable machine learning models, are reviewed. Recent studies have shown that both approaches are superior to expert systems with respect to predictive capability. Methodologies for defining the applicability domain of such approaches are also reviewed, with their importance stemming from their ability to not only improve the predictive performance of structural alert models but also ensure the confidence of a prediction. In addition to toxicity prediction, structural alerts could be also used to explain quantitative structure-activity relationship models and guide lead optimization in drug discovery. Nevertheless, there are still some challenges to be solved, such as how to address the co-existence of several structural alerts in one molecule, how to directly compare computationally derived structural alerts with expert systems, and how to explore new mechanisms of toxicity.
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http://dx.doi.org/10.1021/acs.chemrestox.0c00006DOI Listing
June 2020