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In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

Chinese Journal of Integrative Medicine 2022年第3期28卷 249-256页

作者： Rajib Hossain Chandan Sarkar Shardar Mohammad Hafiz Hassan Rasel Ahmed Khan Mohammad Arman Pranta Ray Muhammad Torequl Islam Sevgi Durna Dastan Javad Sharifi-Rad Zainab M. Almarhoon miquel Martorell William N. Setzer Daniela Calina Department of Pharmacy Life Science FacultyBangabandhu Sheikh Mujibur Rahman Science and Technology UniversityGopalganj(8100)Bangladesh Harmacy Discipline Life Science SchoolKhulna UniversityKhulna-9280Bangladesh Departme nt of Pharmacy In ternational Islamic UniversityChittagongBangladesh Department of Biomedical Engin eeri ng Huazho ng Un iversity of Science and Tech no logyWuhan(430074)China Department of Biology Faculty of ScienceSivas Cumhuriyet UniversitySivas(58140)Turkey Beekeeping Development Application and Research Center Sivas Cumhuriyet UniversitySivas(58140)Turkey School of Medicine University of AzuayCuencaEcuador Department of Chemistry College of ScienceKing Saud UniversityRiyadh(11451)Saudi Arabia Department of Nutrition and Dietetics Faculty of Pharmacyand Centre for Healthy LivingUniversity of ConcepcionConcepcion(4070386)Chile Department of Chemistry University of Alabama in HuntsvilleHuntsvilleAL(35899)USA Aromatic Plant Research Center 230 N 1200 ESuite 100LehiUT(84043)USA Department of Clinical Pharmacy University of Medicine and Pharmacy of CraiovaCraiova(200349)Romania

Objective:To explore potential natural products against severe acute respiratory syndrome coronavirus(SARS-CoV-2)via the study of structural and non-structural proteins of human ***:In this study,we performed an in-silico survey of 25 potential natural compounds acting against *** docking studies were carried out using compounds against 3-chymotrypsin-like protease(3 CL^(PHO)),papain-like protease(PL^(PRO)),RNA-dependent RNA polymerase(RdRp),non-structural protein(nsp),human angiotensin converting enzyme 2 receptor(hACE2 R),sapike glycoprotein(S protein),abelson murine leukemia viral oncogene homolog 1(ABL1),calcineurin-nuclear factor of activated T-cells(NFAT)and transmembrane protease serine ***:Among the screened compounds,amentoflavone showed the best binding affinity with the 3 CL^(PRO),RdRp,nsp13,nsp15,hACE2 R,ABL1 and calcineurin-NFAT;berbamine with hACE2 R and ABL1;cepharanthine with nsp10,nsp14,nsp16,S protein and ABL1;glucogallin with nsp15;and papyriflavonol A with PL^(PRO)*** good interacting compounds were juglanin,betulinic acid,betulonic acid,broussooflavan A,tomentin A,B and E,7-methoxycryptopleurine,aloe emodin,quercetin,tanshinone I,tylophorine and furruginol,which also showed excellent binding affinity towards a number of target *** of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this ***:Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2.

关键词： SARS-CoV-2 natural products-derived anti-SARS-CoV-2 candidates structural proteins nonstructural proteins molecular docking

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Diversification of SUMO-Activating Enzyme in Arabidopsis： Implications in SUMO Conjugation

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Molecular Plant 2013年第5期6卷 1646-1660页

作者： Laura Castano-miquel Josep Segui Silvia Manrique Ines Teixeira Lorenzo Carretero-Paulet Felix Atencio L. Maria Lois Center for Research in Agricultural Genomics CRAG (CSIC-IRTA-UAB-UB) Edifici CRAG-Campus UAB Bellaterra (Cerdanyola del Valles) 08193 Barcelona Spain Department of Biological Sciences SUNY-University at Buffalo North Campus 109 Cooke Hall Buffalo NY 14260 USA

Sumoylation is an essential posttranslational modification that participates in many biological processes including stress responses. However, little is known about the mechanisms that control Small Ubiquitin-like MOdifier （SUMO） conjugation in vivo. We have evaluated the regulatory role of the heterodimeric E1 activating enzyme, which catalyzes the first step in SUMO conjugation. We have established that the E1 large SAE2 and small SAE1 subunits are encoded by one and three genes, respectively, in the Arabidopsis genome. The three paralogs genes SAEla, SAElbl, and SAElb2 are the result of two independent duplication events. Since SAElbl and SAElb2 correspond to two identical cop- ies, only two E1 small subunit isoforms are present in vivo： SAEla and SAElb. The E1 heterodimer nuclear localization is modulated by the C-terminal tail of the SAE2 subunit. In vitro, SUMO conjugation rate is dependent on the SAE1 isoform contained in the E1 holoenzyme and our results suggest that downstream steps to SUMO-E1 thioester bond formation are affected. In vivo, SAEla isoform deletion in T-DNA insertion mutant plants conferred sumoylation defects upon abi- otic stress, consistent with a sumoylation defective phenotype. Our results support previous data pointing to a regula- tory role of the E1 activating enzyme during SUMO conjugation and provide a novel mechanism to control sumoylation in vivo by diversification of the E1 small subunit.

关键词： E1 activating enzyme conjugation rate subcellular localization regulation abiotic stress gene duplication.

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Diabetes mellitus, revascularization and outcomes in elderly patients with myocardial infarction-related cardiogenic shock

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Journal of Geriatric Cardiology 2020年第10期17卷 604-611页

作者： miquel Gual Albert Ariza-Solé María García Márquez Cristina Fernández JoséL Bernal Francesc Formiga María-Isabel Barrionuevo JoséC Sánchez-Salado Victòria Lorente Júlia Pascual Isaac Llaó Oriol Alegre Angel Cequier Javier Elola Hospital Universitari de Bellvitge L’Hospitalet de LlobregatBarcelonaSpain Fundación Instituto para la Mejora de la Asistencia Sanitaria MadridSpain Hospital Clínico Universitario San Carlos MadridSpain Hospital Universitario 12 de Octubre MadridSpain

Background The prognostic role of diabetes mellitus(DM)in elderly patients with myocardial infarction-related cardiogenic shock(MI-CS)remains *** information exists about the impact of intensive cardiac care unit(ICCU)and revascularization on outcomes of elderly patients with *** aimed to assess the prognostic impact of DM according to age in patients with MI-CS,and to analyze the impact ICCU management and revascularization on in-hospital mortality in MI-CS patients at older *** Discharge episodes with diagnosis of CS associated with MI were selected from the Spanish National Health System’s Basic Data *** were classified according to their availability of *** outcome measured was in-hospital *** A total of 23,590 episodes of MI-CS were identified,of whom 12,447(52.8%)were in patients aged≥75 *** impact of DM on in-hospital mortality was different among age *** in younger patients,DM was associated to a higher mortality risk(0.52 vs.0.47,OR=1.12,95%CI:1.06–1.18,χ^2<0.001),this association became non-significant in older patients(0.76 vs.0.81,χ^2=0.09).Adjusted mortality rate of MI-CS aged≥75 years was lower in patients admitted to hospitals with ICCU(adjusted mortality rate:74.2%vs.77.7%,P<0.001)and in patients undergoing revascularization(74.9%vs.77.3%,P<0.001).Conclusions Prognostic impact of DM in patients with MI-CS was different according to age,with a significantly lower impact at older *** availability of ICCU and revascularization were associated with better outcomes in these complex patients.

关键词： Cardiogenic shock Diabetes mellitus Myocardial infarction Revascularization The elderly

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激发经济和社会活力复苏的城区更新

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城市建筑 2015年第4期12卷 74-75页

作者： miquel Pybus 高远巴塞罗那城市发展局城市战略部

近几十年来人们所经历的技术创新,尤其是与新的信息和通信技术相关的创新,使得知识成为生产过程中的一个关键因素,而以前被视为占主导地位的因素（诸如资金和劳动力等）已退居第二位,对生产过程、组织和产品进行创新的能力则被视为具有... 详细信息

近几十年来人们所经历的技术创新,尤其是与新的信息和通信技术相关的创新,使得知识成为生产过程中的一个关键因素,而以前被视为占主导地位的因素（诸如资金和劳动力等）已退居第二位,对生产过程、组织和产品进行创新的能力则被视为具有竞争优势的最可靠的价值之一。后工业社会正见证着这些新技术如何演变为未来发展的要素。

关键词：社会活力知识型社会劳动市场整体框架技术创新生产过程居第通信技术城市发展 innovative

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为什么要同步发情

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国外畜牧学（猪与禽） 2014年第10期34卷 29-31页

作者：毛慧 miquel Collell 美国默沙东动物保健猪科学事务处

这篇文章的标题中蕴含着一个简单的问题,而1篇2页文章就可以轻松解答。发情时又究竟会发生什么?什么是同期发情且所有的养殖场都适用吗?

关键词：同步发情定时授精黄体期卵泡期

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巴塞罗那波布雷诺旧工业区更新策略探析

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住区 2013年第3期 138-145页

作者：周婷 miquel Vidal Pla 清华大学建筑学院巴塞罗那加泰罗理大学建筑学院

2000年,巴塞罗那推出22@计划,将波布雷诺旧工业区改造为高新知识经济区。本文在分析该地区更新背景的基础上,介绍了波布雷诺工业区的更新策略。从复合功能重构、基础设施升级、公共空间优化、建筑保护改造四个方面,深入探析了巴塞罗那22... 详细信息

2000年,巴塞罗那推出22@计划,将波布雷诺旧工业区改造为高新知识经济区。本文在分析该地区更新背景的基础上,介绍了波布雷诺工业区的更新策略。从复合功能重构、基础设施升级、公共空间优化、建筑保护改造四个方面,深入探析了巴塞罗那22@计划整体性的规划战略和以人为本的城市理念。

关键词：波布雷诺旧工业区更新策略

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Analysis of single nucleotide polymorphisms in the region of CLDN2-MORC4 in relation to inflammatory bowel disease

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World Journal of Gastroenterology 2013年第30期19卷 4935-4943页

作者： Jan Sderman Elisabeth Norén Malin Christiansson Hanna Bragde Raphaele Thiébaut Jean-Pierre Hugot Curt Tysk Colm A O'Morain miquel Gassull Yigael Finkel Jean-Frédéric Colombel Marc Lémann Sven Almer Division of Medical Diagnostics Ryhov County Hospital55185 JnkpingSweden Department of Clinical and Experimental Medicine Linkping University58183 LinkpingSweden INSERM U843Université Paris DiderotHpital Robert Debré75019 ParisFrance Université ParisDiderot Sorbonne Paris-Cité UMR84375018 ParisFrance Assistance Publique-Hopitaux de Paris Hopital Robert Debré75019 ParisFrance Division of Gastroenterology Department of MedicineUniversity HospitalSchool of Health and Medical Sciencesrebro University70185 rebroSweden School of Health and Medical Sciences rebro University70185 rebroSweden Department of Gastroenterology Adelaide and Meath HospitalTallaghtDublin 24Ireland Trinity College Dublin College GreenDublin 2Ireland Health Sciences Research Institute Germans Trias i Pujol08916 BadalonaSpain Department of Gastroenterology Sachs' Children's HospitalSdersjukhuset11861 StockholmSweden EPIMAD group Registre EPIMADService d'Epidémiologie et de Santé PubliqueHpital CalmetteCentre Hospitalier Universitaire de Lille59037 LilleFrance Icahn School of Medicine at Mount Sinai New YorkNY 10029United States GETAID group Groupe d'Etude Thérapeutiques des Affections Inflammatoires DigestivesService de gastroentérologieHpital Saint Louis75010 ParisFrance Department of Gastroenterology UHL County Council of stergtland58185 Link pingSweden Division of Gastroenterology Karolinska InstitutetDepartment of Gastroenterology and HepatologyKarolinska university hospital14186 StockholmSweden

AIM:To investigate a possible genetic influence of claudin(CLDN)1,CLDN2 and CLDN4 in the etiology of inflammatory bowel ***:Allelic association between genetic regions of CLDN1,CLDN2 or CLDN4 and patients with inflammatory bowel disease,Crohn's disease(CD)or ulcerative colitis were investigated using both a casecontrol study approach(one case randomly selected from each of 191 Swedish inflammatory bowel disease families and 333 controls)and a family-based study(463 non-Swedish European inflammatory bowel disease-families).A nonsynonymous coding single nucleotide polymorphism in MORC4,located on the same linkage block as CLDN2,was investigated for association,as were two novel CLDN2 single nucleotide polymorphism markers,identified by ***:A single nucleotide polymorphism marker(rs12014762)located in the genetic region of CLDN2 was significantly associated to CD(case-control allelic OR = 1.98,95%CI:1.17-3.35,P = 0.007).MORC4 was present on the same linkage block as this CD *** the case-control approach,a significant association(case control allelic OR = 1.61,95%CI:1.08-2.41,P = 0.018)was found between CD and a nonsynonymous coding single nucleotide polymorphism(rs6622126)in *** association between the CLDN2 marker and CD was not replicated in the familybased *** colitis was not associated to any of the single nucleotide polymorphism ***:These findings suggest that a variant of the CLDN2-MORC4 region predisposes to CD in a Swedish population.

关键词： Crohn’s disease Genetic predisposition Inflammatory bowel disease Single nucleotide polymorphism Tight junctions

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Costimulatory molecule programmed death-1 in the cytotoxic response during chronic hepatitis C

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World Journal of Gastroenterology 2009年第41期15卷 5129-5140页

作者： Juan Ramón Larrubia Selma Benito-Martínez Joaquín miquel Miryam Calvino Eduardo Sanz-de-Villalobos Trinidad Parra-Cid Translational Hepatology Unit Guadalajara University Hospital University of Alcalá

Hepatitis C virus（HCV）-specific CD8^＋ T cells play an important role in the resolution of HCV infection. Nevertheless, during chronic hepatitis C these cells lack their effector functions and fail to control the virus. HCV has developed several mechanisms to escape immune control. One of these strategies is the upregulation of negative co-stimulatory molecules such us programmed death-1 （PD-1）. This molecule is upregulated on intrahepatic and peripheral HCV-specific cytotoxic T cells during acute and chronic phases of the disease, whereas PD-1 expression is low in resolved infection. PD-1 expressing HCV-specific CD8^＋ T cells are exhausted with impairment of several effector mechanisms, such as： type-1 cytokine production, expansion ability after antigen encounter and cytotoxic ability. However, PD-1 associated exhaustion can be restored by blocking the interaction between PD-1 and its ligand （PD-L1）. After this blockade, HCV-specific CD8^＋ T cells reacquire their functionality. Nevertheless, functional restoration depends on PD-1 expression level. High PD-l-expressing intrahepatic HCV-specific CD8^＋ T cells do not restore their effector abilities after PD-1/ PD-L1 blockade. The mechanisms by which HCV is able to induce PD-1 up-regulation to escape immune control are unknown. Persistent TCR stimulation by a high level of HCV antigens could favour early PD-1 induction, but the interaction between HCV core protein and gClq receptor could also participate in this process. The PD-1/PD-L1 pathway modulation could be a therapeutic strategy, in conjunction with the regulation of others co-stimulatory pathways, in order to restore immune response aclainst HCV to succeed in clearing the infection.

关键词： Chronic hepatitis Exhaustion Hepatitis C virus core Hepatitis C virus Programmed death-1 Programmed death-1 ligand

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Current trends in access to treatment for hepatitis B in immigrants vs non-immigrants

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Gastroenterology Report 2020年第5期8卷 362-366,I0002页

作者： Mireia.miquel Albert Pardo Montse Forné Gemma Martínez-Alpin AdriàRodríguez-Castellano Meritxell Casas MercèRosinach MercèRoget Blai Dalmau Rocío Temiño Joan Carlos Quer Jordi Sanchez-Delgado Jordi Ortiz Mercedes Vergara Liver Unit Gastroenterology DepartmentParc TaulíUniversity HospitalInstitut d’Investigacio i InnovacióParc TaulíI3PTAutonomous University of BarcelonaSabadellSpain Centro de Investigación Biomédica en Red de Enfermedades Hepáticas y Digestivas(CIBERehd) Instituto de Salud Carlos IIIMadridSpain Gastroenterology Department University Hospital Joan XXIIITarragonaSpain Liver Unit Gastroenterology DepartmentUniversity Hospital Mútua TerrassaBarcelonaSpain Liver Unit Gastroenterology DepartmentConsorci Sanitari de TerrassaTerrassaSpainó

Background:Universal vaccination for hepatitis B virus(HBV)and migratory movements have changed the demographic characteristics of this disease in Spain and in ***,we evaluated the characteristics of the disease and the possible differences according to origin(immigrants vs non-immigrants)and access to ***:This is a multicenter cross-sectional study(June 2014 to May 2015)in which outpatients with a positive HBsAg were seen and followed in four Hepatology *** and clinical data and indication and access to treatment were collected in two different regions of Catalonia(Spain)where there are no barriers to treatment due to a comprehensive coverage under the National Health ***:A total of 951 patients were evaluated(48.1%men).Of these,46.6%were immigrants(58.7%of them were born in Africa)and were significantly younger compared to *** proportions of patients with alcohol consumption,being overweight,and other indicators of metabolic co-morbidities were significantly higher in *** the 937 patients receiving HBeAg examination,91.7%were *** HBeAg-positive infection was significantly higher in immigrants(3.9%vs 0.6%,P=0.001)and chronic HBeAg-negative hepatitis was higher non-immigrants(31.7%vs 21.4%,P<0.001).Not only was the proportion of patients who met treatment criteria significantly higher among nonimmigrants(38.4%vs 29.2%,P=0.003),but also the proportion of those with indication of effectively receiving therapy at the time of data collection(83.2%vs 57.8%,P<0.001).Conclusions:The immigrant population with HBV is younger and has a lower prevalence of metabolic co-morbidities and a higher frequency of chronic HBeAg *** having access to care and an indication for treatment,some do not get adequately treated due to several factors including local adaptation that precludes access to treatment.

关键词： hepatitis B prevalence immigration access to treatment

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基于同步辐射的原位催化表征技术

基于同步辐射的原位催化表征技术

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中国化学会第29届学术年会

作者：姜鹏 miquel Salmeron 包信和中国科学院大连化学物理研究所催化基础国家重点实验室美国劳伦斯伯克利国家实验室

在过去的几十年里,表面科学的发展极大地促进了人们对表面催化反应机理的认识。但是由于技术上的限制,传统的表面科学研究通常局限于超高真空条件下,而实际催化反应通常是在大气压或更高的压强条件下进行的,两者之间存在着巨大的压强差... 详细信息

在过去的几十年里,表面科学的发展极大地促进了人们对表面催化反应机理的认识。但是由于技术上的限制,传统的表面科学研究通常局限于超高真空条件下,而实际催化反应通常是在大气压或更高的压强条件下进行的,两者之间存在着巨大的压强差别。报告将首先介绍可以在几个Torr压强下工作的原位近常压X射线光电子能谱,利用该谱仪,我们可以在接近实际催化反应条件下研究重要气固界面催化反应的机理。原位实时观测电化学反应对了解电化学机理以及进一步改进和发展与电化学相关的实际应用有着十分重要的科学意义,报告第二部分将介绍可进行原位电化学观测的软X射线吸收能谱和软X射线发射能谱,该项技术可以被广泛地应用于原位地研究不同电化学体系,例如锂离子电池、光解水、燃料电池等。

关键词：原位近常压X射线光电子能谱 X射线吸收谱催化

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