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Article: Specific epitopes form extensive hydrogen-bonding networks to ensure efficient antibody binding of SARS-CoV-2: Implications for advanced antibody design.

Wang, Daojiong / Ge, Yushu / Zhong, Bin / Liu, Dan

Computational and structural biotechnology journal

2021 Volume 19, Page(s) 1661–1671

Abstract: Neutralizing antibody targeting to the SARS-CoV-2 could provide powerful therapies. A neutralizing antibody CC12.1 which was found in SARS-CoV-2 patient samples provides potential protection from disease. The aim of molecular dynamics simulations is to ... ...

Abstract	Neutralizing antibody targeting to the SARS-CoV-2 could provide powerful therapies. A neutralizing antibody CC12.1 which was found in SARS-CoV-2 patient samples provides potential protection from disease. The aim of molecular dynamics simulations is to identify key epitopes that are crucial to the antibody binding of SARS-CoV-2 spike glycoprotein receptor binding domain (RBD) to promote the development of superior antibodies. Binding modes of the antibody were investigated and compared with RBD bound receptor ACE2. Key epitopes were revealed and a distal motif of RBD (residue numbers 473-488) was demonstrated by analyzing dynamic trajectories. Compared to the receptor ACE2, conformation of RBD could be better stabilized through additional interaction of antibody with the distal motif of RBD, which was further found driven by electrostatic complementarity. By further analysis of the extensive hydrogen-bonding networks, residues D405, K417, Y421, Y453, L455, R457, Y473, A475, N487, G502, Y505 of RBD, which mainly interacted with CDR H3/L3 and two conserved motifs SNY, SGGS, were identified as key epitopes. Higher binding free energy calculated after point mutations on key residues confirms the crucial role for the specific binding. Subsequently, mutations of V
Language	English
Publishing date	2021-03-23
Publishing country	Netherlands
Document type	Journal Article
ISSN	2001-0370
ISSN	2001-0370
DOI	10.1016/j.csbj.2021.03.021
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Article ; Online: Discovery and Biological Evaluation of CD147 N -Glycan Inhibitors

Wenqian Li / Daojiong Wang / Yushu Ge / Lei Zhang / Jiang Wu / Dan Liu

Molecules, Vol 26, Iss 33, p

A New Direction in the Treatment of Tumor Metastasis

2021 Volume 33

Abstract: N -glycosylation is instrumental to the regulation of CD147 functions, including the maturation of CD147, secretion of matrix metalloproteinases (MMPs), and promotion of tumor metastasis. Glycosylated CD147 is highly expressed in various cancer types, ... ...

Abstract	N -glycosylation is instrumental to the regulation of CD147 functions, including the maturation of CD147, secretion of matrix metalloproteinases (MMPs), and promotion of tumor metastasis. Glycosylated CD147 is highly expressed in various cancer types, participates in metastasis, and is associated with the poor prognosis of malignant tumors. However, to date, there has been little development of target-specific inhibitors for CD147 glycosylation. In this work, we report a strategy for discovering CD147 glycosylation inhibitors through computer-aided screening and inhibition assays. Four compounds were screened as potential CD147 glycosylation inhibitors. Of these, compound 72 was finally identified as the best candidate. Further experiments confirmed that compound 72 inhibited the production of MMPs and the metastasis of cancer cells in the Hela cell line. Results further suggest that compound 72 could promote the expression of E-cadherin by targeting CD147, thereby inhibiting tumor migration. Finally, the structures of the other potential CD147 N -glycosylation inhibitors may eventually provide guidance for future optimization.
Keywords	CD147 ; N -linked glycosylation ; inhibitors ; metastasis ; Organic chemistry ; QD241-441
Subject code	500
Language	English
Publishing date	2021-12-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
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Article ; Online: Highly selective fluorescence probe with peptide backbone for imaging mercury ions in living cells based on aggregation-induced emission effect.

Li, Yongxin / Zhang, Yaoling / Wang, Min / Wang, Daojiong / Chen, Kai / Lin, Pengcheng / Ge, Yushu / Liu, Weisheng / Wu, Jiang

Journal of hazardous materials

2021 Volume 415, Page(s) 125712

Abstract: Mercury is an anthropogenic toxic heavy metal found in the environment. It is highly desirable to develop a fluorescence probe that can selectively and sensitively detect mercury ions using a turn-on response. This paper reports the successful ... ...

Abstract	Mercury is an anthropogenic toxic heavy metal found in the environment. It is highly desirable to develop a fluorescence probe that can selectively and sensitively detect mercury ions using a turn-on response. This paper reports the successful development of a peptide fluorescence probe, TP-2 (TPE-Trp-Pro-Gln-His-Glu-NH
MeSH term(s)	Fluorescent Dyes ; Ions ; Mercury/toxicity ; Peptides ; Spectrometry, Fluorescence
Chemical Substances	Fluorescent Dyes ; Ions ; Peptides ; Mercury (FXS1BY2PGL)
Language	English
Publishing date	2021-03-26
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1491302-1
ISSN	1873-3336 ; 0304-3894
ISSN (online)	1873-3336
ISSN	0304-3894
DOI	10.1016/j.jhazmat.2021.125712
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Article ; Online: Discovery and Biological Evaluation of CD147

Li, Wenqian / Wang, Daojiong / Ge, Yushu / Zhang, Lei / Wu, Jiang / Liu, Dan

Molecules (Basel, Switzerland)

2020 Volume 26, Issue 1

Abstract: ... ...

Abstract	N
MeSH term(s)	Basigin/antagonists & inhibitors ; Basigin/metabolism ; Cell Movement/drug effects ; Cell Proliferation ; Drug Discovery ; Female ; Glycosylation ; High-Throughput Screening Assays ; Humans ; Matrix Metalloproteinases/metabolism ; Pharmaceutical Preparations/administration & dosage ; Pharmaceutical Preparations/isolation & purification ; Polysaccharides/antagonists & inhibitors ; Polysaccharides/metabolism ; Uterine Cervical Neoplasms/drug therapy ; Uterine Cervical Neoplasms/metabolism ; Uterine Cervical Neoplasms/secondary
Chemical Substances	BSG protein, human ; Pharmaceutical Preparations ; Polysaccharides ; Basigin (136894-56-9) ; Matrix Metalloproteinases (EC 3.4.24.-)
Language	English
Publishing date	2020-12-23
Publishing country	Switzerland
Document type	Evaluation Study ; Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules26010033
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Article ; Online: Design, synthesis and cell imaging of a simple peptide-based probe for the selective detection of RNA.

Duan, Wenxiu / Huang, Fengyang / Bi, Yihui / Zhu, Lingling / Wang, Daojiong / Liu, Yi / Wu, Jiang / Ge, Yushu / Liu, Dan

Chemical communications (Cambridge, England)

2021 Volume 57, Issue 21, Page(s) 2653–2656

Abstract: Here we present a novel peptide-based fluorescent "turn-on" molecule P1 for detecting RNA, in a double or single strand, AU-rich or CG-rich. Both computational and experimental studies indicate that the detection efficiency depends on the binding ... ...

Abstract	Here we present a novel peptide-based fluorescent "turn-on" molecule P1 for detecting RNA, in a double or single strand, AU-rich or CG-rich. Both computational and experimental studies indicate that the detection efficiency depends on the binding affinity of P1 and conformational changes. P1 could be applied for cell imaging without any additional transfection vectors. Selective detection of RNA in cells was determined by RNase digestion. Successful application of P1 for RNA imaging in cell mitosis reveals that it may have broad applications in research, biotechnology and medical science.
MeSH term(s)	Dansyl Compounds/chemical synthesis ; Dansyl Compounds/chemistry ; Dansyl Compounds/metabolism ; Fluorescent Dyes/chemical synthesis ; Fluorescent Dyes/chemistry ; Fluorescent Dyes/metabolism ; HeLa Cells ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptides/chemical synthesis ; Peptides/chemistry ; Peptides/metabolism ; RNA/analysis ; RNA/metabolism ; Spectrometry, Fluorescence
Chemical Substances	Dansyl Compounds ; Fluorescent Dyes ; Peptides ; RNA (63231-63-0)
Language	English
Publishing date	2021-02-15
Publishing country	England
Document type	Journal Article
ZDB-ID	1472881-3
ISSN	1364-548X ; 1359-7345 ; 0009-241X
ISSN (online)	1364-548X
ISSN	1359-7345 ; 0009-241X
DOI	10.1039/d0cc06508k
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Article ; Online: A Case Series of Children With 2019 Novel Coronavirus Infection: Clinical and Epidemiological Features.

Jiehao, Cai / Jin, Xu / Daojiong, Lin / Zhi, Yang / Lei, Xu / Zhenghai, Qu / Yuehua, Zhang / Hua, Zhang / Ran, Jia / Pengcheng, Liu / Xiangshi, Wang / Yanling, Ge / Aimei, Xia / He, Tian / Hailing, Chang / Chuning, Wang / Jingjing, Li / Jianshe, Wang / Mei, Zeng

Clinical infectious diseases : an official publication of the Infectious Diseases Society of America

2020 Volume 71, Issue 6, Page(s) 1547–1551

Abstract: We first described the 2019 novel coronavirus infection in 10 children occurring in areas other than Wuhan. The coronavirus diseases in children are usually mild and epidemiological exposure is a key clue to recognize pediatric case. Prolonged virus ... ...

Abstract	We first described the 2019 novel coronavirus infection in 10 children occurring in areas other than Wuhan. The coronavirus diseases in children are usually mild and epidemiological exposure is a key clue to recognize pediatric case. Prolonged virus shedding is observed in respiratory tract and feces at the convalescent stage.
MeSH term(s)	Betacoronavirus ; COVID-19 ; Child ; Child, Preschool ; China/epidemiology ; Coronavirus Infections/epidemiology ; Coronavirus Infections/virology ; Feces/virology ; Female ; Humans ; Infant ; Male ; Pandemics ; Pneumonia, Viral/epidemiology ; Pneumonia, Viral/virology ; Respiratory System/virology ; SARS-CoV-2 ; Virus Shedding
Keywords	covid19
Language	English
Publishing date	2020-02-28
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1099781-7
ISSN	1537-6591 ; 1058-4838
ISSN (online)	1537-6591
ISSN	1058-4838
DOI	10.1093/cid/ciaa198
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Zs.A 1505: Show issues			Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular Jg. 1995 - 2021: Lesesall (1.OG) ab Jg. 2022: Lesesaal (EG)
Zs.MO 480: Show issues

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Article ; Online: Clinical profiles and antimicrobial resistance patterns of invasive Salmonella infections in children in China.

Song, Wen / Shan, Qingwen / Qiu, Yue / Lin, Xianyao / Zhu, Chunhui / Zhuo, Zhiqiang / Wang, Caihong / Tong, Jianning / Li, Rui / Wan, Chaomin / Zhu, Yu / Chen, Minxia / Xu, Yi / Lin, Daojiong / Wu, Shouye / Jia, Chunmei / Gao, Huiling / Yang, Junwen / Zhao, Shiyong /

Zeng, Mei

European journal of clinical microbiology & infectious diseases : official publication of the European Society of Clinical Microbiology

2022 Volume 41, Issue 10, Page(s) 1215–1225

Abstract: Invasive Salmonella infections result in a significant burden of disease including morbidity, mortality, and financial cost in many countries. Besides typhoid fever, the clinical impact of non-typhoid Salmonella infections is increasingly recognized with ...

Abstract	Invasive Salmonella infections result in a significant burden of disease including morbidity, mortality, and financial cost in many countries. Besides typhoid fever, the clinical impact of non-typhoid Salmonella infections is increasingly recognized with the improvement of laboratory detection capacity and techniques. A retrospective multicenter study was conducted to analyze the clinical profiles and antimicrobial resistance patterns of invasive Salmonella infections in hospitalized children in China during 2016-2018. A total of 130 children with invasive Salmonella infections were included with the median age of 12 months (range: 1-144 months). Seventy-nine percent of cases occurred between May and October. Pneumonia was the most common comorbidity in 33 (25.4%) patients. Meningitis and septic arthritis caused by nontyphoidal Salmonella (NTS) infections occurred in 12 (9.2%) patients and 5 (3.8%) patients. Patients < 12 months (OR: 16.04) and with septic shock (OR: 23.4), vomit (OR: 13.33), convulsion (OR: 15.86), C-reactive protein (CRP) ≥ 40 g/L (OR: 5.56), and a higher level of procalcitonin (PCT) (OR: 1.05) on admission were statistically associated to an increased risk of developing meningitis. Compared to 114 patients with NTS infections, 16 patients with typhoid fever presented with higher levels of CRP and PCT (P < 0.05). The rates of resistance to ampicillin, sulfamethoxazole/trimethoprim, ciprofloxacin, and ceftriaxone among Salmonella Typhi and NTS isolates were 50% vs 57.3%, 9.1% vs 24.8%, 0% vs 11.2%, and 0% vs 9.9%, respectively. NTS has been the major cause of invasive Salmonella infections in Chinese children and can result in severe diseases. Antimicrobial resistance among NTS was more common.
MeSH term(s)	Ampicillin ; Anti-Bacterial Agents/pharmacology ; Anti-Bacterial Agents/therapeutic use ; C-Reactive Protein ; Ceftriaxone ; Child ; Child, Preschool ; China/epidemiology ; Ciprofloxacin ; Drug Resistance, Bacterial ; Humans ; Infant ; Microbial Sensitivity Tests ; Procalcitonin ; Salmonella ; Salmonella Infections/epidemiology ; Salmonella Infections/microbiology ; Trimethoprim, Sulfamethoxazole Drug Combination ; Typhoid Fever/drug therapy
Chemical Substances	Anti-Bacterial Agents ; Procalcitonin ; Ciprofloxacin (5E8K9I0O4U) ; Ceftriaxone (75J73V1629) ; Ampicillin (7C782967RD) ; Trimethoprim, Sulfamethoxazole Drug Combination (8064-90-2) ; C-Reactive Protein (9007-41-4)
Language	English
Publishing date	2022-08-30
Publishing country	Germany
Document type	Journal Article ; Multicenter Study
ZDB-ID	603155-9
ISSN	1435-4373 ; 0934-9723 ; 0722-2211
ISSN (online)	1435-4373
ISSN	0934-9723 ; 0722-2211
DOI	10.1007/s10096-022-04476-7
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Zs.A 1732: Show issues

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Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (1.OG)
ab Jg. 2022: Lesesaal (EG)

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Article: A Case Series of Children With 2019 Novel Coronavirus Infection: Clinical and Epidemiological Features

Clin Infect Dis

Abstract	We first described the 2019 novel coronavirus infection in 10 children occurring in areas other than Wuhan. The coronavirus diseases in children are usually mild and epidemiological exposure is a key clue to recognize pediatric case. Prolonged virus shedding is observed in respiratory tract and feces at the convalescent stage.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #2743
Database	COVID19

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Article: Invasive

Qiu, Yue / Lin, Daojiong / Xu, Yi / Cheng, Yibing / Wang, Fang / Zhu, Qingxiong / Zhu, Chunhui / Wan, Chaomin / Zhu, Yu / Tong, Jianning / Li, Rui / Zhou, Qionghua / Chen, Minxia / Shan, Qingwen / Zhuo, Zhiqiang / Wang, Caihong / Zhao, Shiyong / Song, Wen / Zeng, Mei

Infection and drug resistance

2021 Volume 14, Page(s) 2647–2656

Abstract: Objective: To assess clinical characteristics, outcomes and antimicrobial resistance of invasive : Methods: This retrospective study was conducted in the nine tertiary hospitals during 2016-2018. The 324 pediatric inpatients who had KP isolated from ... ...

Abstract	Objective: To assess clinical characteristics, outcomes and antimicrobial resistance of invasive Methods: This retrospective study was conducted in the nine tertiary hospitals during 2016-2018. The 324 pediatric inpatients who had KP isolated from blood and cerebrospinal fluid and had complete medical records reviewed were included. We analyzed the risk factors, outcomes and antimicrobial resistance pattern of KP-infected patients based on comparison between healthcare-associated KP infections (HAI) and community-acquired infections. Results: Of the 324 enrolled patients, 275 (84.9%) were clinically defined as HAI, including 175 (63.6%) neonates and 100 (36.4%) aged >28 days. The overall prevalence of CRKP was 38.2% (43.4% in HAI verse 8.7% in CAI, P <0.05). Prematurity (odds ratio (OR): 37.07, 95% CI: 8.29-165.84), hematologic malignancies (OR: 15.52, 95% CI: 1.89-127.14) and invasive mechanical ventilation (OR: 13.09, 95% CI: 1.66-103.56) were independent risk factors for HAI. Patients from rural area (OR: 1.94, 95% CI: 1.12-3.35), invasive mechanical ventilation (OR: 2.33, 95% CI: 1.25-4.33), antibiotic therapy prior to admission (OR: 2.33, 95% CI: 1.25-4.33) and prior hospital stay in the past 30 days (OR: 3.46, 95% CI: 1.87-6.41) were associated with healthcare-associated CRKP infections. Organ dysfunction was independently correlated with poor outcomes (OR: 2.92, 95% CI: 1.23-6.95). Conclusion: Pediatric invasive KP infections and high prevalence of CRKP infections largely occurred in healthcare settings in China. The adequate and intensified infection control measures should be focused on high-risk hematologic patients, neonatal patients and intubated patients.
Language	English
Publishing date	2021-07-12
Publishing country	New Zealand
Document type	Journal Article
ZDB-ID	2494856-1
ISSN	1178-6973
ISSN	1178-6973
DOI	10.2147/IDR.S315871
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Article ; Online: Prevalence and antimicrobial resistance patterns of bacteria isolated from cerebrospinal fluid among children with bacterial meningitis in China from 2016 to 2018: a multicenter retrospective study.

Peng, Xiaoshan / Zhu, Qingxiong / Liu, Jing / Zeng, Mei / Qiu, Yue / Zhu, Chunhui / Cheng, Yibing / Zhou, Yibo / Xu, Yi / Chen, Minxia / Wen, Zhengwang / Chen, Yiping / Li, Rui / Tong, Jianning / Shan, Qingwen / Lin, Daojiong / Wu, Shouye / Zhuo, Zhiqiang / Wang, Caihong /

Zhao, Shiyong / Qi, Zhenghong / Sun, Xiaofeng / Maihebuba, Bieerding / Jia, Chunmei / Gao, Huiling / Li, Shuangjie / Zhu, Yu / Wan, Chaomin

Antimicrobial resistance and infection control

2021 Volume 10, Issue 1, Page(s) 24

Abstract: Background: Pediatric bacterial meningitis (PBM) remains a devastating disease that causes substantial neurological morbidity and mortality worldwide. However, there are few large-scale studies on the pathogens causing PBM and their antimicrobial ... ...

Abstract	Background: Pediatric bacterial meningitis (PBM) remains a devastating disease that causes substantial neurological morbidity and mortality worldwide. However, there are few large-scale studies on the pathogens causing PBM and their antimicrobial resistance (AMR) patterns in China. The present multicenter survey summarized the features of the etiological agents of PBM and characterized their AMR patterns. Methods: Patients diagnosed with PBM were enrolled retrospectively at 13 children's hospitals in China from 2016 to 2018 and were screened based on a review of cerebrospinal fluid (CSF) microbiology results. Demographic characteristics, the causative organisms and their AMR patterns were systematically analyzed. Results: Overall, 1193 CSF bacterial isolates from 1142 patients with PBM were obtained. The three leading pathogens causing PBM were Staphylococcus epidermidis (16.5%), Escherichia coli (12.4%) and Streptococcus pneumoniae (10.6%). In infants under 3 months of age, the top 3 pathogens were E. coli (116/523; 22.2%), Enterococcus faecium (75/523; 14.3%), and S. epidermidis (57/523; 10.9%). However, in children more than 3 months of age, the top 3 pathogens were S. epidermidis (140/670; 20.9%), S. pneumoniae (117/670; 17.5%), and Staphylococcus hominis (57/670; 8.5%). More than 93.0% of E. coli isolates were sensitive to cefoxitin, piperacillin/tazobactam, cefoperazone/sulbactam, amikacin and carbapenems, and the resistance rates to ceftriaxone, cefotaxime and ceftazidime were 49.4%, 49.2% and 26.4%, respectively. From 2016 to 2018, the proportion of methicillin-resistant coagulase-negative Staphylococcus isolates (MRCoNS) declined from 80.5 to 72.3%, and the frequency of penicillin-resistant S. pneumoniae isolates increased from 75.0 to 87.5%. The proportion of extended-spectrum β-lactamase (ESBL)-producing E. coli fluctuated between 44.4 and 49.2%, and the detection rate of ESBL production in Klebsiella pneumoniae ranged from 55.6 to 88.9%. The resistance of E. coli strains to carbapenems was 5.0%, but the overall prevalence of carbapenem-resistant K. pneumoniae (CRKP) was high (54.5%). Conclusions: S. epidermidis, E. coli and S. pneumoniae were the predominant pathogens causing PBM in Chinese patients. The distribution of PBM causative organisms varied by age. The resistance of CoNS to methicillin and the high incidence of ESBL production among E. coli and K. pneumoniae isolates were concerning. CRKP poses a critical challenge for the treatment of PBM.
MeSH term(s)	Adolescent ; Child ; Child, Preschool ; China/epidemiology ; Drug Resistance, Bacterial ; Escherichia coli ; Female ; Hospitals, Pediatric ; Humans ; Infant ; Infant, Newborn ; Klebsiella pneumoniae ; Male ; Meningitis, Bacterial/cerebrospinal fluid ; Meningitis, Bacterial/microbiology ; Prevalence ; Retrospective Studies ; Staphylococcus epidermidis ; Streptococcus pneumoniae
Language	English
Publishing date	2021-01-30
Publishing country	England
Document type	Journal Article ; Multicenter Study ; Research Support, Non-U.S. Gov't
ZDB-ID	2666706-X
ISSN	2047-2994 ; 2047-2994
ISSN (online)	2047-2994
ISSN	2047-2994
DOI	10.1186/s13756-021-00895-x
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