1.Research on prediction model of protein thermostability integrating graph embedding and network topology features.
Shuyi PAN ; Xiaoyang XIANG ; Qunfang YAN ; Yanrui DING
Journal of Biomedical Engineering 2025;42(4):817-823
Protein structure determines function, and structural information is critical for predicting protein thermostability. This study proposes a novel method for protein thermostability prediction by integrating graph embedding features and network topological features. By constructing residue interaction networks (RINs) to characterize protein structures, we calculated network topological features and utilize deep neural networks (DNN) to mine inherent characteristics. Using DeepWalk and Node2vec algorithms, we obtained node embeddings and extracted graph embedding features through a TopN strategy combined with bidirectional long short-term memory (BiLSTM) networks. Additionally, we introduced the Doc2vec algorithm to replace the Word2vec module in graph embedding algorithms, generating graph embedding feature vector encodings. By employing an attention mechanism to fuse graph embedding features with network topological features, we constructed a high-precision prediction model, achieving 87.85% prediction accuracy on a bacterial protein dataset. Furthermore, we analyzed the differences in the contributions of network topological features in the model and the differences among various graph embedding methods, and found that the combination of DeepWalk features with Doc2vec and all topological features was crucial for the identification of thermostable proteins. This study provides a practical and effective new method for protein thermostability prediction, and at the same time offers theoretical guidance for exploring protein diversity, discovering new thermostable proteins, and the intelligent modification of mesophilic proteins.
Neural Networks, Computer
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Algorithms
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Protein Stability
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Proteins/chemistry*
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Protein Conformation
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Temperature
2.Yeast-two-hybrid based high-throughput screening to discover SARS-CoV-2 fusion inhibitors by targeting the HR1/HR2 interaction.
Jing ZHANG ; Dongsheng LI ; Wenwen ZHOU ; Chao LIU ; Peirong WANG ; Baoqing YOU ; Bingjie SU ; Keyu GUO ; Wenjing SHI ; Tin Mong TIMOTHY YUNG ; Richard Yi TSUN KAO ; Peng GAO ; Yan LI ; Shuyi SI
Acta Pharmaceutica Sinica B 2025;15(9):4829-4843
The continuous emergence of SARS-CoV-2 variants as well as other potential future coronavirus has challenged the effectiveness of current COVID-19 vaccines. Therefore, there remains a need for alternative antivirals that target processes less susceptible to mutations, such as the formation of six-helix bundle (6-HB) during the viral fusion step of host cell entry. In this study, a novel high-throughput screening (HTS) assay employing a yeast-two-hybrid (Y2H) system was established to identify inhibitors of HR1/HR2 interaction. The compound IMB-9C, which achieved single-digit micromolar inhibition of SARS-CoV-2 and its Omicron variants with low cytotoxicity, was selected. IMB-9C effectively blocks the HR1/HR2 interaction in vitro and inhibits SARS-CoV-2-S-mediated cell-cell fusion. It binds to both HR1 and HR2 through non-covalent interaction and influences the secondary structure of HR1/HR2 complex. In addition, virtual docking and site-mutagenesis results suggest that amino acid residues A930, I931, K933, T941, and L945 are critical for IMB-9C binding to HR1. Collectively, in this study, we have developed a novel screening method for HR1/HR2 interaction inhibitors and identified IMB-9C as a potential antiviral small molecule against COVID-19 and its variants.
3.Feasibility of low radiation dose and low contrast dosage for triple-rule-out CT angiography of chest pain on the 320-row detector CT
Linxi ZHOU ; Xiaodan YE ; Shuyi YANG ; Lijun ZHANG ; Liang CHEN ; Heng ZHOU ; Jing LI ; Cheng YAN
Journal of Practical Radiology 2024;40(9):1532-1535
Objective To invesigate the feasibility of low radiation dose and low contrast dosage in triple-rule-out computed tomo-graphy angiography(TRO-CTA)on the 320-row detector CT.Methods A total of 120 patients who underwent CTA were prospec-tively selected.All patients were divided into control group(n=90)and experimental group(n=30).The control group employed standard-doses protocol of pulmonary CTA(120 kV tube voltage,45 mL contrast dosage),coronary CTA(120 kV,50-60 mL),and aortic CTA(120 kV,75 mL),while the experimental group received TRO-CTA with 100 kV and 70-80 mL.The peak time of contrast dosage at the pulmonary artery and aorta was measured by low-dose detection method in the experimental group,and the contrast examination was performed sequentially in the control group.Subjective scores and objective image quality of the pulmonary artery,coronary artery,and aorta in the experimental group and the control group were measured and compared,respectively.The effective dose(ED)between the two groups were recorded and compared.Independent samples t-test and Fisher exact probability were used to analyze the statistical differences between the above measures.Results There were no significant differences in CT values,con-trast-to-noise ratio(CNR),signal-to-noise ratio(SNR)of pulmonary artery,coronary artery and aorta between the two groups(P>0.05).The mean subjective scores of pulmonary artery,coronary artery and aorta segments in the two groups were not less than 3 points,meeting the requirement of clinical diagnosis.There was no statistical difference in subjective scores between the two groups(P>0.05).There was statistically significant difference in ED between the two groups(P<0.05).The ED of pulmonary artery,coronary artery,and aorta in the experimental group were 11.49%,13.33%,and 11.46%significantly lower than those in the control group,respec-tively.Conclusion It is feasible to obtain TRO-CTA images used by the low radiation dose and low contrast dosage on the 320-row detector CT,and radiation dose and contrast dosage can be reduced reasonably without alterations of TRO-CTA images quality in clinical practice.
4.Summary of the best evidence for the follow-up management of patients with acute kidney injury in the ICU
Yan LI ; Shuyi HU ; Murong LU ; Xiangjun QIN ; Jiang LI ; Tingting YU
Chinese Journal of Practical Nursing 2024;40(21):1644-1649
Objective:To Summarize the best evidence of follow-up management of patients with acute kidney injury to provide reference for clinical nursing work.Methods:Retrieved relevant literature on follow-up management of ICU transferred acute kidney injury patients from databases such as Cochrane Library, PubMed, CNKI, Wanfang Database, Chinese Biomedical Literature, and related professional websites based on the "6S" model system.The search deadline was from database establishment to May 30, 2023.Two researchers independently conducted literature quality evaluation, evidence screening, and evidence level assessment, and summarized the evidence.Results:Eight articles were selected, including 4 guidelines, 3 systematic review, 1 expert consensuses. Finally 16 pieces of best evidence from 6 dimensions of follow-up principles and methods, follow-up time/requency, follow- up assessment content, nutritional guidance, drug guidance and life guidance.Conclusions:This study summarized the best evidence summary of the follow-up management of patients with ICU transfer out of acute kidney dormitory, providing a reference for the clinical work of ICU medical staff. Medical staff can develop scientific and effective follow-up management based on patients and clinical conditions to improve the quality of care for ICU transferred patients.
5.Research progress on the management of symptom in adult patients with hematological malignancies during chimeric antigen receptor T cell immunotherapy
Yin CHENG ; Jiali YAN ; Qiong CHENG ; Aiyun JIN ; Xiaoyu ZHOU ; Shuyi DING
Chinese Journal of Practical Nursing 2024;40(31):2467-2473
This paper reviews the main symptom clusters, assessment tools, influencing factors, intervention and prospect for the management of symptom clusters associated with chimeric antigen receptor T cell immunotherapy in adult patients with hematological malignancies, in order to provide references for medical staff to enhance the scientificity of symptom management and nursing service quality.
6.Investigation on a suspected outbreak of carbapenem-resistant Acinetobacter baumannii nosocomial infection in an intensive care unit
Mei HUANG ; Xiaobo GUI ; Ya YANG ; Feng LU ; Juanxiu QIN ; Yan LI ; Shuyi ZHANG ; Wenqin ZHOU ; Xiaofang FU ; Haiqun BAN
Shanghai Journal of Preventive Medicine 2024;36(5):435-438
ObjectiveTo investigate a suspected outbreak of carbapenem-resistant Acinetobacter baumannii (CRAB) nosocomial infection in an intensive care unit (ICU) and provide scientific evidence for prevention and control of multi-drug resistant nosocomial infection. MethodsClinical and epidemiological data of 4 patients with CRAB infection were retrospectively investigated in the ICU of Renji Hospital in November 2021. Environmental hygiene monitoring and multilocus sequence typing (MLST) were conducted and intervention measures were taken. ResultsA total of 4 cases with CRAB infection were identified, among which 1 case was determined to be community-acquired and3 cases were hospital-acquired. The isolated strains shared the same drug resistance, and were all classified into ST368 type. In the surface and hand samples (n=40), 2 CRAB strains were detected in the air filter beside the bed of the first case, with a detection rate of 5%. After adopting comprehensive prevention and control strategies, including environmental cleaning and disinfection, hand hygiene, staff management and training, and supervision, no similar case with CRAB infection was found. ConclusionThis suspected outbreak of CRAB nosocomial infection may be induced by inadequate environmental cleaning and disinfection, and inadequate implementation of hand hygiene. Timely identification, investigation, and targeted measures remain crucial to effective control of possible nosocomial infection.
7.Establishment and assessment of a visual detection method for nucleic acid of Afri-can swine fever virus
Xingqi LIU ; Yujie BAI ; Mengyao ZHANG ; Jingbo HUANG ; Guangliang LIU ; Yuanyuan LI ; Shuyi TAN ; Haili ZHANG ; Yan ZHANG ; Zongxi CAO ; Hualei WANG ; Pei HUANG
Chinese Journal of Veterinary Science 2024;44(8):1585-1592
African swine fever(ASF),caused by the African swine fever virus(ASFV),is a highly contagious infectious disease of pigs.This disease has been spread rapidly in China since 2018,po-sing a huge threat to China's pig farming industry.To rapid detect the ASFV,a loop-mediated iso-thermal amplification(LAMP)combined with the disposable nucleic acid visualization test strip was established for visual detection of the nucleic acid of ASFV B646L gene.The method was easy to operate without special instruments and equipment,while it effectively avoided the disadvantage of false positives caused by aerosol contamination.The method was able to detect 1.16 copies/μL of the recombinant plasmid in 50 min at 65 ℃.In addition,the method was specific with no cross-re-action with classical swine fever virus,porcine reproductive and respiratory syndrome virus,por-cine parvovirus,transmissible gastroenteritis virus.The results in this study provides a rapid,con-venient,sensitive and reliable method for early diagnosis and screening for ASFV suspected infec-tion cases.
8.Erratum: Author correction to 'Ablation of Akt2 and AMPKα2 rescues high fat diet-induced obesity and hepatic steatosis through Parkin-mediated mitophagy' Acta Pharmaceutica Sinica B 11 (2021) 3508-3526.
Shuyi WANG ; Jun TAO ; Huaguo CHEN ; Machender R KANDADI ; Mingming SUN ; Haixia XU ; Gary D LOPASCHUK ; Yan LU ; Junmeng ZHENG ; Hu PENG ; Jun REN
Acta Pharmaceutica Sinica B 2023;13(2):897-898
[This corrects the article DOI: 10.1016/j.apsb.2021.07.006.].
9.Research progress of traditional external preparations and novel nanoformulations of Arnebiae Radix
Xiaoyu YANG ; Yiping JIANG ; Haowei FENG ; Yuqi SHU ; Shuyi LIAO ; Yan LIAO ; Meng SHAO
China Pharmacy 2023;34(15):1909-1914
Arnebiae Radix is used widely in TCM external treatment. It has obvious curative effect on skin diseases, wound infection and local inflammation, and is used to treat water and fire burns, skin ulcers, eczema, psoriasis, vitiligo and atopic dermatitis, etc. The clinical and commercial preparations mainly include ointment, liniment and suppository. Modern research has proved that microcapsules, nano-micelles, nanofiber membranes, nanogels and other novel nanoformulations can significantly improve the stability of drug-effective substances, improve local drug concentration and targeting, and perform sound drug release properties in vitro. This paper reviews the variety and application of Arnebiae Radix traditional preparations for external use and the research progress of novel nanoformulations of Arnebiae Radix, from which we prospect to provide some valuable references for the future application and development of Arnebiae Radix external preparations.
10.A scope review of self-management intervention research in patients with hematopoietic stem cell transplantation
Zhengwen PAN ; Xiaoyu ZHOU ; Aiyun JIN ; Liwei XU ; Weiwei ZHOU ; Shuyi DING ; Zhe XU ; Yin CHENG ; Yixuan HUANG ; Jiali YAN ; Kai CAO ; Wei XIE
Chinese Journal of Nursing 2023;58(24):3045-3053
Objective To review the research of self-management intervention in patients with hematopoietic stem cell transplantation,clarify the intervention elements,so as to provide references for clinical practice and future related research.Methods According to the scoping review framework,a literature search was performed in the PubMed,Embase,CINAHL,Web of Science,Cochrane Library,CNKI,Wan fang Database,VIP,CBMdisc for all the studies on self-management intervention of patients with hematopoietic stem cell transplantation.The retrieval time was from the establishment of the database to December,2022.There were 2 researchers who extracted and analyzed the data of the included literature.Results A total of 12 articles were included,including 3 randomized controlled trials,8 quasi-experimental studies,and 1 mixed study.6 studies were conducted with interventions based on the theoretical basis or nursing model such as self-management oriented 5A nursing model,continuous nursing model,problem-based learning theory.The intervention methods of 12 studies included nurse-led self-management guidance,mobile applications,multidisciplinary collaboration,and graphic cards.The intervention time was mostly 1~3 months.The outcome indicators included feasibility evaluation indicators such as operability,ease of use,and user satisfaction of the application,and effect evaluation indicators such as self-management ability,quality of life,and medication compliance of patients.The results showed that self-management interventions could improve patient self-management ability,quality of life,medication compliance,and improve their psychological and nutritional status.Conclusion The research on self-management intervention in patients with hematopoietic stem cell transplantation is still in the development stage,and its positive effect has been preliminarily verified.Medical staff should strengthen the self-management evaluation of patients with hematopoietic stem cell transplantation,play the role of multidisciplinary team,use electronic health intervention methods,and formulate multi-level,scientific and effective self-management intervention programs.

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