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In silico off-target profiling for enhanced drug safety assessment

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Acta Pharmaceutica Sinica B 2024年第7期14卷 2927-2941页

作者： Jin Liu Yike Gui Jingxin Rao Jingjing Sun gang Wang Qun Ren Ning Qu Buying Niu zhiyi Chene Xia Sheng Yitian Wang Mingyue zheng Xutong Li College of Pharmaceutical Sciences Zhejiang UniversityHangzhou 310058China Drug Discovery and Design Center State Key Laboratory of Drug ResearchShanghai Institute of Materia Medica Chinese Academy of SciencesShanghai 201203China University of Chinese Academy of Sciences Beijing 100049China Nanjing University of Chinese Medicine Nanjing 210023China School of Pharmaceutical Science and Technology Hangzhou Institute for Advanced StudyHangzhou 330106China

Ensuring drug safety in the early stages of drug development is crucial to avoid costly failures in subsequent ***,the economic burden associated with detecting drug off-targets and potential side effects through in vitro safety screening and animal testing is *** off-target interactions,along with the adverse drug reactions they induce,are significant factors affecting drug *** assess the liability of candidate drugs,we developed an artificial intelligence model for the precise prediction of compound off-target interactions,leveraging multi-task graph neural *** outcomes of off-target predictions can serve as representations for compounds,enabling the differentiation of drugs under various ATC codes and the classification of compound ***,the predicted off-target profiles are employed in adverse drug reaction(ADR)enrichment analysis,facilitating the inference of potential ADRs for a *** the withdrawn drug Pergolide as an example,we elucidate the mechanisms underlying ADRs at the target level,contributing to the exploration of the potential clinical relevance of newly predicted off-target ***,our work facilitates the early assessment of compound safety/toxicity based on off-target identification,deduces potential ADRs of drugs,and ultimately promotes the secure development of drugs.

关键词： Drug safety Off-target prediction Adverse drug reactions Toxicity Molecular representation Artificial intelligence

Design and synthesis of polyoxovanadate-based framework for efficient dye degradation

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Tungsten 2024年第2期6卷 447-453页

作者： Qing Lan Su-Juan Jin zheng Wang Xu-Yang Li Yan Xiong Zhuo-Cheng Wang Shan-Shan Liu zhi-Ming Zhang Qiang Zhao Engineering Technology Research Center of Henan Province for Solar Catalysis School of Chemical and Pharmaceutical EngineeringNanyang Normal UniversityNanyang 473061China Institute of New Energy Materials&Low Carbon Technology Tianjin University of TechnologyTianjin 300384China

A new polyoxovanadate-based framework material[Cu(en)_(2)]_(4)V_(18)O_(42)(H_(2)O)·6H_(2)O(1)was designed and synthesized by hydrothermal reaction of NaVO_(3),Cu(NO_(3))_(2)·6H_(2)O and 1,2-diaminoethane(en)via carefully adjusting the pH value of the reaction *** structure of the title compound has been determined by single-crystal X-ray diff raction analysis,thermogravimetric analysis,infrared spectra and elemental *** structural analysis demonstrate the three-dimensional(3D)framework structure of compound 1,which was composed of the[V_(18)O_(42)(H_(2)O)]_(8)−({V_(18)O_(42)(H_(2)O)})anions linked by the Cu^(2+)*** 1 represents the fi rst 3D framework based on{V_(18)O_(42)(H_(2)O)}polyoxoanions and copper ***-driven degradation of residual organic pollutants in industrial wastewater is still a major problem for human *** experiments reveal that compound 1 possesses of excellent photocatalytic activity for the degradation of methylene blue and rhodamine B.

关键词： Polyoxovanadate Framework Polyoxovanadate-based framework Photocatalytic Organic pollutants

All-trans retinoic acid alleviates transmissible gastroenteritis virus-induced intestinal inflammation and barrier dysfunction in weaned piglets

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Journal of Animal Science and Biotechnology 2024年第3期15卷 1131-1144页

作者： Junning Pu Daiwen Chen gang Tian Jun He Ping zheng zhiqing Huang Xiangbing Mao Jie Yu Yuheng Luo Junqiu Luo Hui Yan Aimin Wu Bing Yu Institute of Animal Nutrition Sichuan Agricultural UniversityChengdu 611130SichuanPeople’s Republic of China Key Laboratory of Animal Disease-Resistance Nutrition Ministry of EducationMinistry of Agriculture and Rural AffairsKey Laboratory of Sichuan Province611130 ChengduSichuanPeople’s Republic of China

Background Transmissible gastroenteritis virus(TGEV)is one of the main pathogens causing severe diarrhea of *** pathogenesis of TGEV is closely related to intestinal ***-trans retinoic acid(ATRA)is the main active metabolite of vitamin A,which has immunomodulatory and anti-inflammatory ***,it is unclear whether ATRA can alleviate TGEV-induced intestinal inflammation and barrier dysfunction in *** study aimed to investigate the effects of ATRA on growth performance,diarrhea,intestinal inflammation and intesti-nal barrier integrity of TGEV-challenged *** In a 19-d study,32 weaned piglets were randomly divided into 4 treatments:Control group(basal diet),TGEV group(basal diet+TGEV challenge),TGEV+ATRA5 group(basal diet+5 mg/d ATRA+TGEV challenge)and TGEV+ATRA15 group(basal diet+15 mg/d ATRA+TGEV challenge).On d 14,piglets were orally administered TGEV or the sterile *** Feeding piglets with 5 and 15 mg/d ATRA alleviated the growth inhibition and diarrhea induced by TGEV(P<0.05).Feeding piglets with 5 and 15 mg/d ATRA also inhibited the increase of serum diamine oxidase(DAO)activ-ity and the decrease of occludin and claudin-1 protein levels in jejunal mucosa induced by TGEV,and maintained intestinal barrier integrity(P<0.05).Meanwhile,5 mg/d ATRA feeding increased the sucrase activity and the expres-sions of nutrient transporter related genes(GLUT2 and SLC7A1)in jejunal mucosa of TGEV-challenged piglets(P<0.05).Furthermore,5 mg/d ATRA feeding attenuated TGEV-induced intestinal inflammatory response by inhibit-ing the release of interleukin(IL)-1β,IL-8 and tumor necrosis factor-α(TNF-α),and promoting the secretion of IL-10 and secretory immunoglobulin A(sIgA)(P<0.05).Feeding 5 mg/d ATRA also down-regulated the expressions of Toll-like receptors and RIG-I like receptors signaling pathway related genes(TLR3,TLR4,RIG-I,MyD88,TRIF and MAVS)and the phosphorylation level of nuclear factor-κB-p65(NF-κB p65),and

关键词： All-trans retinoic acid Inflammation Intestinal barrier Piglets Transmissible gastroenteritis virus

Multimorbidity and mortality among older patients with coronary heart disease in Shenzhen,China

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Journal of Geriatric Cardiology 2024年第1期21卷 81-89页

作者： Fu-Rong LI Shuang WANG Xia LI zhi-Yuan CHENG Cheng JIN Chun-Bao MO Jing zheng Feng-Chao LIANG Dong-Feng GU Shenzhen Key Laboratory of Cardiovascular Health and Precision Medicine Southern University of Science and TechnologyShenzhenGuangdongChina School of Public Health and Emergency Management Southern University of Science and TechnologyShenzhenGuangdongChina Shenzhen Health Development Research and Data Management Center ShenzhenChina School of Medicine Southern University of Science and TechnologyShenzhenGuangdongChina

BACKGROUND The current understanding of the magnitude and consequences of multimorbidity in Chinese older adults with coronary heart disease(CHD)is *** aimed to assess the association and population-attributable fractions(PAFs)between multimorbidity and mortality among hospitalized older patients who were diagnosed with CHD in Shenzhen,*** We conducted a retrospective cohort study of older Chinese patients(aged≥65 years)who were diagnosed with *** proportional hazards models were used to estimate the associations between multimorbidity and all-cause and cardiovascular disease(CVD)*** also calculated the *** The study comprised 76,455 older hospitalized patients who were diagnosed with CHD between January 1,2016,and August 31,*** them,70,217(91.9%)had multimorbidity,defined as the presence of at least one of the predefined 14 chronic *** with cancer,hemorrhagic stroke and chronic liver disease had the worst overall death risk,with adjusted HRs(95%CIs)of 4.05(3.77,4.38),2.22(1.94,2.53),and 1.85(1.63,2.11),*** CVD mortality,the highest risk was observed for hemorrhagic stroke,ischemic stroke,and chronic kidney disease;the corresponding adjusted HRs(95%CIs)were 3.24(2.77,3.79),1.91(1.79,2.04),and 1.81(1.64,1.99),***-cause mortality was mostly attributable to cancer,heart failure and ischemic stroke,with PAFs of 11.8,10.2,and 9.1,*** for CVD mortality,the leading PAFs were heart failure,ischemic stroke and diabetes;the corresponding PAFs were 18.0,15.7,and 6.1,*** Multimorbidity was common and had a significant impact on mortality among older patients with CHD in Shenzhen,***,heart failure,ischemic stroke and diabetes are the primary contributors to ***,prioritizing improved treatment and management of these comorbidities is essential for the survival prognosis of CHD patients from a holistic public health perspective.

关键词： patients morbidity mortality

Effectiveness of cardioneuroablation in different subtypes of vasovagal syncope

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Journal of Geriatric Cardiology 2024年第6期21卷 651-657页

作者： Bin TU Zi-Hao LAI Ai-Yue CHEN zhi-Yuan WENG Si-Min CAI Zhu-Xin ZHANG Li-Kun ZHOU Li-Hui zheng Yan YAO Arrhythmia Center Fuwai HospitalNational Center for Cardiovascular DiseasesNational Key LaboratoryChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina Cardiac Center Beijing Chaoyang HospitalCapital Medical UniversityBeijingChina Cardiovascular Department The First Affiliated HospitalFujian Medical UniversityFujian Institute of HypertensionFujianChina Department of Cardiovascular The Second Affiliated Hospital of Zhejiang University School of MedicineZhejiangChina

BACKGROUND Cardioneuroablation(CNA)has shown encouraging results in patients with vasovagal syncope(VVS).However,data on different subtypes was *** This observational study retrospectively enrolled 141 patients[mean age:40±18 years,51 males(36.2%)]with the diagnosis of *** characteristics among different types of VVS and the outcomes after CNA were *** After a mean follow-up of 4.3±1.5 years,41 patients(29.1%)experienced syncope/pre-syncope events after ***/pre-syncope recurrence significantly differed in each subtype(P=0.04).The cardioinhibitory type of VVS had the lowest recurrence rate after the procedure(n=6,16.7%),followed by mixed(n=26,30.6%)and vasodepressive(n=9,45.0%).Additionally,a significant difference was observed in the analyses of the Kaplan-Meier survival curve(P=0.02).Syncope/pre-syncope burden was significantly reduced after CNA in the vasodepressive type(P<0.01).Vasodepressive types with recurrent syncope/pre-syncope after CNA have a lower baseline deceleration capacity(DC)level than those without(7.4±1.0 ms vs.9.0±1.6 ms,P=0.01).Patients with DC<8.4 ms had an 8.1(HR=8.1,95%CI:2.2-30.0,P=0.02)times risk of syncope/pre-syncope recurrence after CNA compared to patients with DC≥8.4 ms,and this association still existed after adjusting for age and sex(HR=8.1,95%CI:2.2-30.1,P=0.02).CONCLUSIONS Different subtypes exhibit different event-free *** vasodepressive type exhibited the lowest event-free rate,but those patients with DC≥8.4 ms might benefit from CNA.

关键词： syncope subtypes diagnosis

A Minimum Residual Based Gradient Iterative Method for a Class of Matrix Equations

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Acta Mathematicae Applicatae Sinica 2024年第1期40卷 17-34页

作者： Qing-qing zheng Department of Mathematics College of ScienceChina University of Petroleum-BeijingBeijing102249China

In this paper, we present a minimum residual based gradient iterative method for solving a class of matrix equations including Sylvester matrix equations and general coupled matrix equations. The iterative method uses a negative gradient as steepest direction and seeks for an optimal step size to minimize the residual norm of next iterate. It is shown that the iterative sequence converges unconditionally to the exact solution for any initial guess and that the norm of the residual matrix and error matrix decrease monotonically. Numerical tests are presented to show the efficiency of the proposed method and confirm the theoretical results.

关键词： Sylvester matrix equation coupled matrix equation minimum residual gradient descent convergence analysis

Variational Analysis Based on Proximal Subdifferential on Smooth Banach Spaces

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Acta Mathematica Sinica,English Series 2024年第2期40卷 595-618页

作者： Xi Yin zheng Department of Mathematics Yunnan UniversityKunming 650091P.R.China

This paper first shows that for any p∈(1,2)there exists a continuously differentiable function f on l^(p)(and L^(p))such that the proximal subdifferential of f is empty everywhere,and hence it is not suitable to develop theory on proximal subdifferential in the classical Banach spaces l^(P)and L^(P) with p∈(1,2).On the other hand,this paper establishes variational analysis based on the proximal subdifferential in the framework of smooth Banach spaces of power type 2,which conclude all Hilbert spaces and all the classical spaces l^(P)and L^(P)with p∈(2,+∞).In particular,in such a smooth space,we provide the proximal subdifferential rules for sum functions,product functions,composite functions and supremum functions,which extend the basic results on the proximal subdifferential established in the framework of Hilbert *** of our main results are new even in the Hilbert space *** applications,we provide KKT-like conditions for nonsmooth optimization problems in terms of proximal subdifferential.

关键词： Smooth Banach space proximal subdifferential proximal normal cone KKT condition

Application value of indocyanine green fluorescence imaging in guiding sentinel lymph node biopsy diagnosis of gastric cancer: Meta-analysis

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World Journal of Gastrointestinal Surgery 2024年第6期16卷 1883-1893页

作者： Qi-Jia Zhang zhi-Cheng Cao Qin Zhu Yu Sun Rong-Da Li Jin-Long Tong Qin zheng Department of Oncology The Second Hospital of NanjingAffiliated to Nanjing University of Chinese MedicineNanjing 210003Jiangsu ProvinceChina Department of Gastrointestinal Surgery Qilu Hospital of Shandong UniversityJinan 250063Shandong ProvinceChina

BACKGROUND Gastric cancer is a common malignant tumor of the digestive system worldwide,and its early diagnosis is crucial to improve the survival rate of *** green fluorescence imaging(ICG-FI),as a new imaging technology,has shown potential application prospects in oncology *** meta-analysis to study the application value of ICG-FI in the diagnosis of gastric cancer sentinel lymph node biopsy is helpful to comprehensively evaluate the clinical effect of this technology and provide more reliable guidance for clinical *** To assess the diagnostic efficacy of optical imaging in conjunction with indocya-nine green(ICG)-guided sentinel lymph node(SLN)biopsy for gastric *** Electronic databases such as PubMed,Embase,Medline,Web of Science,and the Cochrane Library were searched for prospective diagnostic tests of optical imaging combined with ICG-guided SLN *** 12.0 software was used for analysis by combining the"bivariable mixed effect model"with the"midas"*** true positive value,false positive value,false negative value,true negative value,and other information from the included literature were extracted.A literature quality assessment map was drawn to describe the overall quality of the included literature.A forest plot was used for heterogeneity analysis,and P50%),meta-regression analysis and subgroup analysis were *** were *** Optical imaging involves two methods:Near-infrared(NIR)imaging and fluorescence imaging.A combination of optical imaging and ICG-guided SLN biopsy was useful for *** positive likelihood ratio was

关键词： Gastric neoplasms Sentinel lymph nodes Near infrared imaging Fluorescence imaging Indocyanine green Meta-analysis

Design of advanced steels by integrated computational materials engineering

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Materials Genome Engineering Advances 2024年第2期2卷 39-52页

作者： Xiao-gang Lu Yanlin He Weisen zheng School of Materials Science and Engineering Shanghai UniversityShanghaiChina

The integrated computational materials engineering(ICME)has achieved great success in accelerating the rational design and deployment of new *** is a new route of designing new materials and processes and highlighted by Materials Genome Initiative/Engineering that stresses the high-throughput computation in addition to high-throughput experimentation and materials *** article presents a brief review on the basic theories and multi-scale computational tools of ICME to design advanced steel grades,including the first-principles calculations,the CALPHAD method(i.e.,computational thermodynamics)fueled by dedicated databases,diffusion and phase-field simulations,as well as finite analysis methods and machine *** the ICME scheme to deal with steels,the CALPHAD method is considered as the core to readily consider multi-component systems and integrated to link the microscopic simulations(such as diffusion and phase field method to predict microstructure evolutions in response to external conditions)and macroscopic finite analysis method to deal with mechanical *** applications are also presented to address the new routes to carry out materials design,especially for advanced steels.

关键词： CALPHAD ICME integrated database MGE steel