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Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory

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Computational Chemistry 2024年第1期12卷 1-23页

作者： Camara Tchambaga Etienne Sangare Kassoum Dosso Ouehi ablo evrard Sekou Diomande Souleymane Coulibaly Siomenan Coulibali Laboratoire de Constitution et de Raction de la Matire (LCRM) de lUFR SSMT Universit Flix Houphout-Boigny Abidjan Cte dIvoire Dpartement des Sciences et Technologies Agro-industrielles (STAgI) UFR Agriculture ressources halieutiques et agro-industrie (ARHAI) Universit de San Pedro San Pedro Cte dIvoire Laboratoire des Procds Industriels de Synthse de lEnvironnement et des nergies Nouvelles (LAPISEN) Institut National Polytechnique FlixHouphout-Boigny Yamoussoukro Cte dIvoire

The reactivity and stability of seventeen (17) imidazo [1,2-a]pyridine N-acylhydrazone derivatives were investigated using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electrostatic potential (MEP) and determination of the dual descriptor revealed that in most cases, the nitrogen atoms of the 6-πelectron conjugation, the oxygen, and the sulfur atom are nucleophilic site. Chemical reactivity of the compounds was assessed through analysis of frontier molecular orbitals (HOMO and LUMO), energy gap (Δℰ), chemical hardness (η), and the softness (S). Consequently, the compound 9e exhibited the lowest reactivity, least electron donating, and the highest stability. This comprehensive study offers valuable insights into the chemical behavior of these derivatives, crucial for further exploration and potential applications.

关键词： N-Acylhydrazones Imidazo [1 2-a] Pyridine DFT Molecular Electrostatic Potential Reactivity Stability

Novel Mannich Bases of Benzimidazole Derivatives: An Antibacterial Study of Environmental Bacterial Strains

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Advances in Biological Chemistry 2023年第5期13卷 182-191页

作者： evrard ablo Ouehi Dosso Bakary Coulibaly Kouassi Franscesco Adingra Penayori Marie-Aimée Coulibaly Armand Patrick Achi Tchambaga Etienne Camara Souleymane Coulibaly Siomenan Coulibali Laboratoire de Constitution et Réaction de la Matière UFR Sciences des Structures de la Matière et Technologie Université Félix Houphou&#235t-Boigny de Cocody Abidjan C&#244te d’Ivoire Laboratoire des Procédés Industriels de Synthèse de l’Environnement et des énergies Nouvelles (LAPISEN) Institut National Polytechnique Félix Houphou&#235t-Boigny Yamoussoukro C&#244te d’Ivoire Laboratoire d’Agrovalorisation Département de Biochimie-Microbiologie UFR Agroforesterie Université Jean Lorougnon Guédé Daloa C&#244te d’Ivoire

A previous study was conducted on the synthesis and antibacterial evaluation of Mannich bases of 2-(thioalkyl)-1H-methylbenzimidazole derivatives. The results of this study showed that certain 2-(thioalkyl)-1H-methylbenzimidazole and 2-(thioalkyl)-methyl-1-(piperidin-1-ylmethyl)benzimidazole derivatives possess antibacterial activities against clinical strains, such as Escherichia coli, Klebsiella pneumonia (Gram-negative bacteria), Staphylococcus aureus and Pseudomonas aeruginosa (Gram-positive bacteria). Following these favorable results, we extended the antibacterial evaluation of this series of molecules to environmental strains. The aim of this study was to assess the impact of the methyl-piperidine group fixed at position-1 of this new series of benzimidazoles on the antibacterial activity of environmental strains. In addition, we first evaluated the antibacterial activity of four 2-(thioalkyl)methylbenzimidazole derivatives and then that of five 2-(thioalkyl)-methyl-1-(piperidin-1-ylmethyl) benzimidazole derivatives. This study allowed us to show that compounds 1d and 1e could inhibit bacterial growth in vitro of the Enterobacteria P1 strain with inhibition diameters of 17.3 ± 0.6 mm and 10 ± 0.0 mm, respectively. However, addition of methyl-piperidinyl in this series showed that five (5) of 2-(thioalkyl)-methyl-1-(piperidin-1-ylmethyl) benzimidazole derivatives had an inhibitory effect on the in vitro growth of bacterial strains used except on Enterobacteria P2 with inhibition diameters between 10.0 ± 0.8 mm and 27.9 ± 1.4 mm. The introduction of the methyl-piperidinyl group at the 1-position of 2-(thioalkyl)-1H-methylbenzimidazole derivatives greatly improved the antibacterial activity against environmental bacteria such as Escherichia coli A1, A2, A3, and A4 and two Enterobacteria P1.

关键词： Methylbenzimidazole Derivatives Inhibit Bacterial Growth Mannich Base Enterobacteria Escherichia coli

The effect of side walls on particles mixing in rotating drums

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Particuology 2023年第1期72卷 112-121页

作者： Aman Jain Fabien evrard Berend van Wachem Chair of Mechanical Process Engineering Otto-von-Guericke-University MagdeburgUniversitaetsplatz 2Magdeburg 39106Germany

In this paper, we study the effects of the presence and shape of side walls and of the overall length of rotating cylindrical drums on the mixing of particles with differing sizes by application of the discrete element method (DEM). By varying the semi-axis of the spheroidally shaped side walls and the length of the overall drum, we observe the formation of circulation patterns near the side walls. Although there is a vast amount of literature studying mixing regimes in rotating drums, little is known about the effect of the side walls of the drum on particle mixing. The results of our study demonstrate that introducing curved side walls induces a strong circulation pattern near these side walls, but has, paradoxically, a negative impact on mixing and actually promotes segregation. The cause for this segregation is the difference in velocity of differently sized particles near the curved side walls. Large particles accumulate at the curved side walls, whereas small particles move away from the curved side walls. When the length of the drum is increased, the overall effect of the side walls is decreased, although it does remain observable, even in very large drums.

关键词： Discrete element method Rotating drums Particle mixing Side walls of rotating drums

Sediment fingerprinting in fluvial systems:review of tracers,sediment sources and mixing models

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International Journal of Sediment Research 2013年第4期28卷 560-578页

作者： Arman HADDADCHI Darren S.RYDER Olivier evrard Jon OLLEY Australian Rivers Institute Griffith University School of Environmental and Rural Sciences University of New England Laboratoire des Sciences du Climat et de l'Environnement(LSCE/IPSL)

Suspended sediments in fluvial systems originate from a myriad of diffuse and point sources,with the relative contribution from each source varying over time and *** process of sediment fingerprinting focuses on developing methods that enable discrete sediment sources to be identified from a composite sample of suspended *** review identifies existing methodological steps for sediment fingerprinting including fluvial and source sampling,and critically compares biogeochcmical and physical tracers used in fingerprinting *** of applying different mixing models to the same source data are explored using data from 41 catchments across Europe,Africa,Australia,Asia,and North and South *** application of seven commonly used mixing models to two case studies from the US(North Fork Broad River watershed) and France(BIcone watershed) with local and global(genetic algorithm) optimization methods identified all outputs remained in the acceptable range of error defined by the original *** propose future sediment fingerprinting studies use models that combine the best explanatory parameters provided by the modified Collins(using correction factors) and Hughes(relying on iterations involving all data,and not only their mean values) models with optimization using genetic algorithms to best predict the relative contribution of sediment sources to fluvial systems.

关键词： watershed fluvial sampling source tracing modeling local optimization genetic algorithm

解析阿尔君·阿帕杜莱《消失的现代性：全球化的文化维度》

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解析阿尔君·阿帕杜莱《消失的现代性：全球化的文化维度》

Saturation-excess overland flow in the European loess belt:An underestimated process?

2020年

作者： Amy Young evrard

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International Soil and Water Conservation Research 2023年第4期11卷 688-699页

作者： Valentin Landemaine Olivier Cerdan Thomas Grangeon Rosalie Vandromme Benoit Laignel Olivier evrard Sébastien Salvador-Blanes J.Patrick Laceby BRGM F-45060OrléansFrance University of Rouen M2CRouenFrance Laboratoire des Sciences du Climat et de l'Environnement(LSCE/IPSL) UnitéMixte de Recherche 8212(CEA/CNRS/UVSQ)UniversitéParis-SaclayGif-sur-YvetteFrance University of Tours UR 6293-GéoHydrosystèmes Continentaux(GEHCO)France Alberta Environment and Protected Areas CalgaryCanada

A major challenge in runoff and soil erosion modelling is the adequate representation of the most relevant processes in models while avoiding over *** the European loess belt,pro-gressive soil crusting during rainfall events,resulting in infiltration-excess runoff,is usually considered the dominant process generating runoff on catchments covered with silty ***-excess may also occur and affect their runoff and erosion ***,saturation-excess runoff occurrence and quantification have rarely been performed and is usually not taken into account when modelling runoff and erosion in these ***,a continuous simulation of the Austreberthe catchment(214 km^(2)),located in the European loess belt(Normandy,France),was conducted with the new Water and Sediment(WaterSed)model over 12 years,corresponding to more than 780 individual rainfall events,at a 25 m spatial *** inter-annual variability of runoff and erosion was closely linked to the number of intense events per year and their distribution through the *** model was properly calibrated over a representative set of 35 rainfall events,considering either infiltration-excess and/or saturation-excess *** was also able to reproduce the measured runoff volume for most of the monitoring ***,the three years with most rainfall were adequately modelled only including saturation-excess *** analysis performed at the seasonal scale revealed that saturation was modelled in the catchment during almost all of the modelling period,suggesting the importance of this often overlooked process in current modelling attempts.

关键词： European loess belt Soil erosion Saturation-excess runoff WaterSed model

SLCO1B1, NAT2 Polymorphisms and Pharmacokinetic Variability of Rifampicin and Isoniazid in Tuberculosis Patients from Sub-Saharan Africa

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Journal of Tuberculosis Research 2022年第3期10卷 111-123页

作者： Sekossounon Sanni ablo Prudence Wachinou Corinne Simone Colette Merle Lamine Baba-Moussa Dissou Affolabi National Teaching Hospital for Tuberculosis and Pulmonary Diseases Cotonou Benin Faculty of Sciences and Technology University of Abomey-Calavi Abomey-Calavi Benin Faculty of Health Sciences University of Abomey-Calavi Cotonou Benin Special Program for Research and Training in Tropical Diseases World Health Organization Geneva Switzerland

SLCO1B1 and NAT2 polymorphisms have been associated with the variability of Rifampicin and Isoniazid pharmacokinetic (PK). The objective of this study was to identify in African patients with tuberculosis (TB) or TB/HIV co-infection, the SLCO1B1 and NAT2 polymorphisms, associated with the variability of Rifampicin and Isoniazid pharmacokinetic. TB or TB/HIV co-infected patients from Benin, Guinea, Senegal, and South Africa were included in this study. The blood samples collected were stored at -80˚C until DNA extractions. The DNA extracts were then frozen at -80˚C after quality control. Double stranded DNA of the samples were quantified using a fluorimetric method to select suitable samples for the preparation of 96-well microplates, containing 100 μl of DNA extract per well at the concentration of 20 ng/μl. Illumina HumanOmniExpress-24 v1.2 microarray genotyping was performed by an external vendor. The genotyping data were analyzed and the polymorphisms with a call rate < 95% or presenting a departure from the Hardy-Weinberg Equilibrium (HWE) were excluded. The correlation between significant genetic polymorphisms, the clearance, and the AUC were tested by a multiple linear regression model using the PLINK2 software. Out of 385 samples, five (05) were excluded after quality controls. After the frequency test, 384,586 SNPs failed the Hardy-Weinberg Equilibrium. Finally, 378 samples and 318,751 SNPs were included in the genetic analyses. The SLCO1B1 and NAT2 polymorphisms were associated with the variability of Rifampicin and Isoniazid PK parameters. There are SLCO1B1 and NAT2 polymorphisms carriers among TB and TB/HIV co-infected patients from Sub-Saharan Africa.

关键词： Polymorphism SLCO1B1 NAT2 Rifampicin Isoniazid

Salmonella enterica Flagellin Is Recognized via FLS2 and Activates PAMP-Triggered Immunity in Arabidopsis thaliana

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Molecular Plant 2014年第4期7卷 657-674页

作者： Ana Victoria Garcia Amelie Charrier Adam Schikora Jean Bigeard Stephanie Pateyron Marie-Ludivine de Tauzia-Moreau Alexandre evrard Axel Mithofer Marie Laure Martin-Magniette Isabelle Virlogeux-Payant Heribert Hirt Unite de Recherche en Genomique Vegetale (URGV) UMR INRA/CNRS/Universite d'Evry Val d'Essonne 91057 Evry France Institute for Plant Pathology and Applied Zoology Research Centre for BioSystems Land Use and Nutrition JL University Giessen Heinrich-Buff-Ring 26-32 35392 Giessen Germany Transcriptomic Platform Unite de Recherche en Genomique Vegetale (URGV) 91057 Evry France Department of Bioorganic Chemistry Max Planck Institute for Chemical Ecology Hans-Knoll-Str. 8 07745 Jena Germany INRA UMR 518 MIA 75005 Paris France AgroParisTech UMR 518 MIA 75005 Paris France INRA UMR 1282 infectiologie et Sante Publique 37380 Nouzilly France

Infections with Salmonella enterica belong to the most prominent causes of food poisoning and infected fruits and vegetables represent important vectors for salmonellosis. Recent evidence indicates that plants recognize S. enterica and raise defense responses. Nonetheless, the molecular mechanisms controlling the interaction of S. enterica with plants are still largely unclear. Here, we show that flagellin from S. enterica represents a prominent pathogenassociated molecular pattern （PAMP） in Arabidopsis thaliana, which induces PAMP-triggered immunity （PTI） via the recognition of the fig22 domain by the receptor kinase FLS2. The Arabidopsis fls2 mutant shows reduced though not abolished PTI activation, indicating that plants rely also on recognition of other S. enterica PAMPs. Interestingly, the S. enterica type III secretion system （T3SS） mutant prgH- induced stronger defense gene expression than wild-type bacteria in Arabidopsis, suggesting that T3SS effectors are involved in defense suppression. Furthermore, we observe that S. enterica strains show variation in the fig22 epitope, which results in proteins with reduced PTI-inducing activity. Altogether, these results show that S. enterica activates PTI in Arabidopsis and suggest that, in order to accomplish plant colonization, S. enterica evolved strategies to avoid or suppress PTI.

关键词： Salmonella enterica Arabidopsis thaliana flagellin FLS2 immunity.

银行流动性创造和经济产出：对喀麦隆共和国的实际评估

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银行流动性创造和经济产出：对喀麦隆共和国的实际评估

作者： Assang Abanda Kevin evrard（凯文）东北财经大学

学位级别：硕士

本研究根据经验评估了喀麦隆的流动性创造及其对经济产出的影响。流动性创造是银行履行的最重要职能之一,包括为风险较高的非流动资产提供无风险流动负债。银行通过存款和贷款活动以及资产负债表外的担保和衍生工具转变资产负债表上的... 详细信息

本研究根据经验评估了喀麦隆的流动性创造及其对经济产出的影响。流动性创造是银行履行的最重要职能之一,包括为风险较高的非流动资产提供无风险流动负债。银行通过存款和贷款活动以及资产负债表外的担保和衍生工具转变资产负债表上的流动性。经济从流动性中获得的好处是它在储蓄和投资之间创造的渠道,因此支持生产活动。我们使用 Berger 和 Bouwman(2009)建议的 BB 方法和 Deep and Schaefer(2004)提出的LT差距来衡量商业银行在1998-2013年期间创造的流动性。BB方法提供绝对现金计价的流动性创造量,而LT差距是银行进行流动性转换的相对衡量指标。我们发现喀麦隆银行在相对稳定的趋势下创造了越来越大的流动性绝对数量,但也表现出高水平的流动性转型,这表明它们可能具有脆弱的资产负债表。此外,资产负债表中的流动性创造在国家银行业中最为重要,因为流动性的最大部分来自资产负债表内活动。我们发现流动性创造与经济产出之间存在统计学上显着的正相关关系。而这种关系主要是由资产负债表内的活动推动的,这种活动本身也与GDP具有统计上显着的正相关关系,而资产负债表外的流动性创造显示出微不足道的关系。我们的结果使用普通最小二乘法(OLS)和广义矩量法(GMM)是一致的。然而,我们没有找到证据作为回报,国内生产总值能够预测银行的流动性创造。本研究的结果将为政策制定者和银行监管机构提供流动性创造积极影响的证据,从而鼓励他们采取适当行动来优化其规模,从而产生更多的经济增长。

关键词： creation liquidity banks banking 流动负债 sector equity created 无风险银行监管机构