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手性指数的研究及其的应用

手性指数的研究及其的应用

第九届全国计算（机）化学学术会议

作者：张庆友 jo o aires-de-sousa 许禄河南大学化学化工学院里斯本新大学科学技术学院化学系中国科学院长春应用化学研究所

本研究关于手性化合物的构效关系进行了如下的工作： 1．已有拓扑指数 Am 和分子连接性指数可以较好的运用于多类化合物,但是,在算法中均未考虑立体的因素。本研究对之进行了扩展,即在指数的衍生中加入手性碳原子的因素, 使之成功地应用... 详细信息

本研究关于手性化合物的构效关系进行了如下的工作： 1．已有拓扑指数 Am 和分子连接性指数可以较好的运用于多类化合物,但是,在算法中均未考虑立体的因素。本研究对之进行了扩展,即在指数的衍生中加入手性碳原子的因素, 使之成功地应用于14个手性化合物活性地预测;2．提出了手性化合物新的描述方法,这种方法不依赖化合物的构象(CICC 法),由该方法可以得到一系列参数,并已成功地运用于催化对映体选择性反应;3．提出了手性化合物新的描述方法,这种方法依赖化合物的构象(CDCC 法),CDCC 法和 CICC 法一起,预测了80个二级醇的 NMRH 和C 谱,并由此可以确定该类化合物的绝对构象。 4．原子手性中心的物理化学描述,并将这种方法用于二乙基锌催化一些化合物的立体选择性反应,获得了满意的结果。

关键词：手性构效关系研究手性拓扑指数构象独立手性指数构象依赖手性指数

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基于电负性的构象依赖手性指数及其应用

Molecular Docking and Evaluation of Antileishmania Activity of a Ruthenium Complex with Epiisopiloturine and Nitric oxide

分析化学 2011年第2期39卷 257-260页

作者：张庆友李静亚 aires-de-sousa joo 许禄冷吉燕河南大学化学化工学院环境与分析科学研究所里斯本新大学科学技术学院化学系中国科学院长春应用化学研究所吉林大学第一临床医院

构象依赖手性指数衍生于分子的三维结构信息和原子的性质,无论分子中是否包含手性中心,它均能区分对映体,因而不依赖于手性中心,是通用的手性描述符。本研究采用σ和π的残余电负性之和作为原子的属性,生成构象依赖手性指数,并将该手性... 详细信息

构象依赖手性指数衍生于分子的三维结构信息和原子的性质,无论分子中是否包含手性中心,它均能区分对映体,因而不依赖于手性中心,是通用的手性描述符。本研究采用σ和π的残余电负性之和作为原子的属性,生成构象依赖手性指数,并将该手性指数应用于一个包含80个手性仲醇的数据集和该仲醇与(R)-MTPA酯化反应产物的1H NMR化学位移。由此,能够正确识别训练集的60个手性仲醇的96.7%,正确预测测试集的全部20种化合物,整个数据集的交叉验证结果为91.3%。

关键词：构象依赖手性指数电负性仲醇核磁共振化学位移

来源：博看期刊

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journal of Biosciences and Medicines 2020年第5期8卷 42-53页

作者： joabe Lima Araújo Ruan sousa Bastos Gardênia Taveira Santos Michel Muálem de Moraes Alves Kayo Alves Figueiredo Lucas aires de sousa Ionara Nayana Gomes Passos Fernando Aécio de Amorim Carvalho Francisco das Chagas Alves Lima Jefferson Almeida Rocha Postgraduate Program in Nanoscience and Nanobiotechnology Department of Genetics and Morphology University of Brasília Brasília DF Brazil Research Group in Natural Sciences and Biotechnology Department of Natural Sciences/Chemistry Federal University of Maranhao Grajaú MA Brazil Research Group in Medicinal Chemistry and Biotechnology QUIMEBIO Federal University of Maranhao Sao Bernardo MA Brazil Postgraduate Program in Medicinal Chemistry and Molecular Modeling Federal University of Pará Belém PA Brazil department of Nursing State University of Maranhao Colinas MA Brazil department of Veterinary Morphophysiology Federal University of Piauí Teresina PI Brazil department of Health Federal Institute of Education Science and Technology of Piauí Teresina PI Brazil Postgraduate Program in Materials Science Center for Social Sciences Health and Technology Federal University of Maranhao Imperatriz MA Brazil department of Biochemistry and Pharmacology Federal University of Piauí Teresina PI Brazil department of Chemistry Quantum Computational Chemistry Laboratory Federal University of Piauí Teresina PI Brazil

Leishmaniasis is an infectious disease that affects both animals and humans, caused by flagellated parasites belonging to the genus Leishmania. The disease is estimated to reach about 700,000 to 1 million people, causing the deaths of 20 to 30,000 individuals annually. Thus, the present study aims to perform molecular docking tests and evaluation of antileishmania activity in vitro of a ruthenium complex with epiisopiloturine and nitric oxide. AutoDockTools-1.5.6 software was used to perform molecular docking tests. Molecular targets were considered rigid, and Epiruno2 considered flexible. The genetic algorithm Lamarckian (AGL) with global search and pseudo-Solis and Wets with local search were the methods adopted in the docking. The most promising results of molecular interaction were achieved in the targets Pteridine reductase and UDP-glucose Pyrophosphorylase with rates of -10.68 Kcal·mol-1 and -10.51 Kcal·mol-1, respectively. This demonstrates that Epiruno2 has molecular affinity with the targets of L. major. In vitro assays prove the antileishmania activity of the complex in the face of promastigote forms with inhibition of growth, concluding through this study that the Epiruno2 complex has antileishmania activity.

关键词： Molecular Docking Simulation Neglected Diseases Leishmania major

BRAF-testing medical education needs in Latin America

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Cancer Pathogenesis and Therapy 2023年第4期1卷 295-298页

作者： joão Mauricio Castaldelli-Maia Gislaine Koch Gimenes Giuliana Perrotte Stefani Gonzalez Ainur okassova Karina Malvido Julio Torales Clima Clinic São PauloSP 01422-000Brazil Medical School FMABC University Center BrazilSanto AndréSP 09060-870Brazil School of Medical Sciences National University of AsunciónSan Lorenzo 1120Paraguay Clinics Hospital Medical SchoolUniversity of São Paulo(USP)São PauloSP 05403-010Brazil Medical Education and Clinical Research Center(CEMIC) Buenos Aires C1425ASGArgentina Regional Institute for Health Research National University of CaaguazúCoronel Oviedo3300Paraguay School of Medical Sciences Universidad SudamericanaPedro Juan Caballero130110Paraguay

Managing Editor:Peng Lyu While the specter of cancer looms large globally,Latin America and the Caribbean are experiencing an escalation,with colorectal cancer(CRC)and malignant melanoma(MM)representing particularly pressing *** rise in CRC,which ranks among the top five cancers in nearly 80%of the countries in this region,is emblematic of the economic development and westernization occurring in Latin America and the Caribbean.

关键词： Latin cancer BRAF

Mannosylated glycans impair normal T-cell development by reprogramming commitment and repertoire diversity

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Cellular & Molecular Immunology 2023年第8期20卷 955-968页

作者： Manuel M.Vicente Inês Alves Ângela Fernandes Ana M.Dias Beatriz Santos-Pereira Elena Pérez-Anton Sofia Santos Tao Yang Alexandra Correia Anja Münster-Kühnel Afonso R.M.Almeida Sarina Ravens Gabriel A.Rabinovich Manuel Vilanova Ana E.sousa SaloméS.Pinho i3S–Institute for Research and Innovation in Health University of PortoPortoPortugal Institute of Biomedical Sciences Abel Salazar(ICBAS) University of PortoPortoPortugal Graduate Program in Areas of Basic and Applied Biology(GABBA) ICBASUniversity of PortoPortoPortugal Faculty of Medicine University of PortoPortoPortugal Nephrology department Centro Hospitalar e Universitário do PortoPortoPortugal Institute of Immunology Hannover Medical SchoolHannoverGermany Institute of Clinical Biochemistry Hannover Medical SchoolHannoverGermany Instituto de Medicina Molecular joão Lobo Antunes Faculdade de MedicinaUniversidade de LisboaLisboaPortugal Laboratorio de Inmunopatología Instituto de Biología y Medicina Experimental(IBYME)Consejo Nacional de Investigaciones Científicas y Técnicas(CONICET)Ciudad de Buenos AiresArgentina Laboratorio de Inmuno-oncología Translacional Instituto de Biología y Medicina Experimental(IBYME)Consejo Nacional de Investigaciones Científicas y Técnicas(CONICET)Ciudad de Buenos AiresArgentina Facultad de Ciencias Exactas y Naturales(FCEyN) Universidad de Buenos AiresCiudad de Buenos AiresArgentina

T-cell development ensures the formation of diverse repertoires of T-cell receptors(TCRs)that recognize a variety of *** is a major posttranslational modification present in virtually all cells,including T-lymphocytes,that regulates activity/*** these structures are known to be involved in TCR-selection in DP thymocytes,it is unclear how glycans regulate other thymic development processes and how they influence susceptibility to ***,we discovered stage-specific glycome compositions during T-cell development in human and murine thymocytes,as well as dynamic *** restricting the N-glycosylation profile of thymocytes to high-mannose structures,using specific glycoengineered mice(Rag1CreMgat1fl/fl),we showed remarkable defects in key developmental checkpoints,includingß-selection,regulatory T-cell generation andγδT-cell development,associated with increased susceptibility to colon and kidney inflammation and *** further demonstrated that a single N-glycan antenna(modeled in Rag1CreMgat2fl/fl mice)is the sine-qua-non condition to ensure normal *** conclusion,we revealed that mannosylated thymocytes lead to a dysregulation in T-cell development that is associated with inflammation susceptibility.

关键词： N-glycosylation T-cell development Thymocytes Glycocalyx Inflammation

decline in subarachnoid haemorrhage volumes associated with the first wave of the CoVID- 19 pandemic

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Stroke & Vascular Neurology 2021年第4期6卷 542-552,I0026-I0032页

作者： Thanh N Nguyen Diogo C Haussen Muhammad M Qureshi Hiroshi Yamagami Toshiyuki Fujinaka ossama Y Mansour Mohamad Abdalkader Michael Frankel Zhongming Qiu Allan Taylor Pedro Lylyk omer F Eker Laura Mechtouff Michel Piotin Fabricio oliveira Lima Francisco Mont'Alverne Wazim Izzath Nobuyuki Sakai Mahmoud Mohammaden Alhamza R Al-Bayati Leonardo Renieri Salvatore Mangiafico David ozretic Vanessa Chalumeau Saima Ahmad Umair Rashid Syed Irteza Hussain Seby john Emma Griffin john Thornton jose Antonio Fiorot Rodrigo Rivera Nadia Hammami Anna M Cervantes-Arslanian Hormuzdiyar H Dasenbrock Huynh Le Vu Viet Quy Nguyen Steven Hetts Romain Bourcier Romain Guile Melanie Walker Malveeka Sharma Don Frei Pascal Jabbour Nabeel Herial Fawaz Al-Mufti Atilla ozcan ozdemir ozlem Aykac Dheeraj Gandhi Chandril Chugh Charles Matouk Pascale Lavoie Randall Edgell Andre Beer-Furlan Michael Chen Monika Killer-oberpfalzer Vitor Mendes Pereira Patrick Nicholson Vikram Huded Nobuyuki ohara Daisuke Watanabe Dong Hun Shin Pedro SC Magalhaes Raghid Kikano Santiago ortega-Gutierrez Mudassir Farooqui Amal Abou-Hamden Tatsuo Amano Ryoo Yamamoto Adrienne Weeks Elena A Cora Rotem Sivan-Hoffmann Roberto Crosa Markus Möhlenbruch Simon Nagel Hosam Al-Jehani Sunil A Sheth Victor S Lopez Rivera James E Siegler Achmad Fidaus Sani Ajit S Puri Anna Luisa Kuhn Gianmarco Bernava Paolo Machi Daniel G Abud octavio M Pontes-Neto Ajay K Wakhloo Barbara Voetsch Eytan Raz Shadi Yaghi Brijesh P Mehta Naoto Kimura Mamoru Murakami Jin Soo Lee Ji Man Hong Robert Fahed Gregory Walker Eiji Hagashi Steve M Cordina Hong Gee Roh Ken Wong Juan F Arenillas Mario Martinez-Galdamez jordi Blasco Alejandro Rodriguez Vasquez Luisa Fonseca M Luis Silva Teddy Y Wu Simon john Alex Brehm Marios Psychogios William J Mack Matthew Tenser Tatemi Todaka Miki Fujimura Roberta Novakovic Jun deguchi Yuri Sugiura Hiroshi Tokimura Rakesh Khatri Michael Kelly Lissa Peeling Yuichi Murayama Hugh Stephen Winters johnny Wong Mohamed Teleb Jeremy Payne Hiroki Fukuda Kosuke Miyake Junsuke Shimbo Yusuke Sug Neurology RadiologyBoston Medical CenterBostonMassachusettsUSA Neurology Marcus Stroke&Neuroscience CenterGrady Memorial HospitalEmory University School of MedicineAtlantaGAUSA Radiology Radiation OncologyBoston University School of MedicineBostonMassachusettsUSA Neurology National Hospital Organization Osaka National HospitalOsakaJapan Neurosurgery National Hospital Organization Osaka National HospitalOsakaJapan Neurology Alexandria UniversityAlexandriaEgypt Radiology Boston Medical CenterBostonMassachusettsUSA department of Neurology Xinqiao HospitalChongqingChina Neurosurgery University of Cape TownRondeboschWestern CapeSouth Africa Neurosurgery Interventional NeuroradiologyClinica La Sagrada FamiliaBuenos AiresArgentina Neuroradiologie Neurologie VasculaireHospices Civils de LyonLyonAuvergne-Rhône AlpesFrance Neurologie Vasculaire Hospices Civils de LyonLyonAuvergne-Rhône AlpesFrance Interventional Neuroradiology Fondation Ophtalmologique Adolphe de RothschildParisÎle-de FranceFrance Neurology Hospital Geral de FortalezaFortalezaBrazil Interventional Neuroradiology Hospital Geral de FortalezaFortalezaBrazil Neuroradiology Nottingham University Hospitals NHS TrustNottinghamUK department of Neurosurgery Kobe City Medical Center General HospitalKobeHyogoJapan Interventional Neurovascular Unit University Hospital CareggiFirenzeToscanaItaly Neuroradiology University Hospital Centre ZagrebZagrebCroatia Interventional Neuroradiology Hopital BicetreLe Kremlin-BicetreFrance Stroke and Interventional Neuroradiology Lahore General HospitalLahorePakistan Neurological Institute Cleveland Clinic Abu DhabiAbu DhabiUAE department of Radiology Beaumont HospitalDublinIreland Neurology Stroke UnitHospital-Estadual CentralVitoriaBrazil Neuroradiology Instituto de Neurocirugia Dr AsengoSantiagoChile Interventional Neuroradiology Institut National de NeurologieTunisTunisia Neurology Boston Medical CenterBostonMassachusettsUSA Neurosurgery Boston Medical Center

Background During the CoVID-19 pandemic,decreased volumes of stroke admissions and mechanical thrombectomy were *** study’s objective was to examine whether subarachnoid haemorrhage(SAH)hospitalisations and ruptured aneurysm coiling interventions demonstrated similar *** We conducted a cross-sectional,retrospective,observational study across 6 continents,37 countries and 140 comprehensive stroke *** with the diagnosis of SAH,aneurysmal SAH,ruptured aneurysm coiling interventions and CoVID-19 were identified by prospective aneurysm databases or by International Classification of Diseases,10th Revision,*** 3-month cumulative volume,monthly volumes for SAH hospitalisations and ruptured aneurysm coiling procedures were compared for the period before(1 year and immediately before)and during the pandemic,defined as 1 March-31 May *** prior 1-year control period(1 March-31 May 2019)was obtained to account for seasonal *** There was a significant decline in SAH hospitalisations,with 2044 admissions in the 3 months immediately before and 1585 admissions during the pandemic,representing a relative decline of 22.5%(95%CI−24.3%to−20.7%,polisation of ruptured aneurysms declined with 1170-1035 procedures,respectively,representing an 11.5%(95%CI−13.5%to−9.8%,p=0.002)relative *** analysis was noted for aneurysmal SAH hospitalisation decline from 834 to 626 hospitalisations,a 24.9%relative decline(95%CI−28.0%to−22.1%,poiling was noted in low coiling volume hospitals of 41.1%(95%CI 32.3%to 50.6%,p=0.008)despite a decrease in SAH admissions in this *** There was a relative decrease in the volume of SAH hospitalisations,aneurysmal SAH hospitalisations and ruptured aneurysm embolisations during the CoVID-19 *** findings in SAH are consistent with a decrease in other emergencies,such as stroke and myocardial infarction.

关键词： diagnosis representing subarachnoid