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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

Detection of ARV-Resistant Mutants in HIV-1-Infected Individuals in a Context of Systematic Switching to an Association Based on Dolutegravir in Abidjan, Côte d’Ivoire

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American Journal of Molecular Biology 2024年第3期14卷 138-151页

作者： Odegue Kpadraux Danielle Kakou-Ngazoa Solange Dechi Jean-Jacques Renaud Diallo Zelica Sina Kouamé mireil.e Sylla Aboubacar Tossea Koui Stéphane Kouakou Venance Adagba Marius Apia N’Chouo Kouamé Basile Touré Offianan André dosso mireil.e Molecular Biology Platform Institut Pasteur Abidjan Cte dIvoire Laboratory of the Regional Blood Transfusion Center Yamoussoukro Cte dIvoire Department of Infectious and Tropical Diseases University Hospital Treichville Abidjan Cte dIvoire Laboratory of the Regional Blood Transfusion Center San-Pdro Cte dIvoire Department of epidemic Virus Institut Pasteur Abidjan Cte dIvoire Department of Parasitology Mycology Institut Pasteur Abidjan Cte dIvoire Department of Bacteriology-Virology Institut Pasteur Abidjan Cte dIvoire

The emergence of antiretroviral resistance mutations represents a major threat to the achievement of national and global goals for the elimination of HIV-1 infection. The global strategy in 2019 in Cte d'Ivoire is a new national policy for the management of people living with HIV with the administration of dolutegravir (DTG)-based fixed-dose combination. The aim of our study was to evaluate HIV-1 resistance to antiretrovirals (ARVs) in infected adult subjects in Cte d’Ivoire in the context of a systematic switch to a DTG-based combination. Between February 2022 and October 2023, a cross-sectional survey with random sampling was conducted in 06 services caring for people living with HIV. A total of 139 participants were included in the study. Adults with a viral load ≥ 1000 copies/mL were tested for HIV-1 ARV resistance mutations. Molecular analyses were performed using protocol of ANRS-MIe (National Agency for Research on AIDS and emerging infectious diseases). The interpretation is performed by HIVGRAD (https://***/cms/grade/). The frequencies of HIV-1 resistance to non-nucleotide reverse transcriptase inhibitors (NNRTIs), nucleotide reverse transcriptase inhibitors (NRTIs), integrase inhibitors (IINTs) and protease inhibitors (PIs) were 82%, 73%, 19% and 11% respectively. The main mutations observed in the different classes were K103N (45%), M184V (64%), e157Q (19%) and L10V/M46I/A71V/I54V (6%) respectively. This study reveals the emergence of resistance to DTG-based fixed-dose combinations, favored by high rates of resistance to NRTIs and NNRTIs. This finding underlines the need for enhanced viral load monitoring and HIV-1 genotyping tests to guide the choice of NRTIs for combination therapy. In addition, monitoring for mutations to second-generation NRTIs is essential, given the scale-up of DTG-based regimens currently underway in Cte d’Ivoire.

关键词： Resistant Mutants Dolutegravir HIV-1 Antiretrovirals Côte d’Ivoire

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根据非线性贝叶斯理论的界面波频散曲线反演

声学学报 2012年第3期37卷 225-231页

作者：李翠琳 Stan e dosso Hefeng Dong 中国科学院海洋研究所海洋地质与环境重点实验室青岛266071 中国海洋大学工程学院青岛266100 University of Victoria Victoria V8W 3P6 Canada Norwegian University of Science and Technology NO-7491 Trondheim Norway

通过时频分析法从海底环境噪声数据中提取界面波频散曲线,进而采用非线性贝叶斯反演方法估算海底沉积物厚度、剪切波速度、压缩波速度和密度等参数及其不确定性。参数的最大后验概率(MAP)估计值和边缘概率分布分别通过自适应单纯形模拟... 详细信息

通过时频分析法从海底环境噪声数据中提取界面波频散曲线,进而采用非线性贝叶斯反演方法估算海底沉积物厚度、剪切波速度、压缩波速度和密度等参数及其不确定性。参数的最大后验概率(MAP)估计值和边缘概率分布分别通过自适应单纯形模拟退火法和Metropolis-Hastings采样法在各参数先验区间内搜索获得,采用贝叶斯信息准则(BIC)从不同参数化模型中选择最优模型。界面波频散曲线反演结果表明:满足实测数据的最优海底模型结构为3层均匀分布剪切波速度剖面结构,海底深度的反演精度在800m以内,比起压缩波速度和密度,剪切波速度的不确定性更小,对界面波频散曲线更敏感。

关键词：贝叶斯理论曲线反演面波频散非线性剪切波速度贝叶斯信息准则边缘概率分布最大后验概率

Analysis of Virus Sanitization Alternatives and Optimization of a Thermal Air Purifier for SARS-CoV-2

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Open Journal of Applied Sciences 2022年第7期12卷 1152-1173页

作者： enrique eduardo Tarifa Liza Ainalen dosso Carlos Román Vera Faculty of engineering Universidad Nacional de Jujuy CONICET San Salvador de Jujuy Argentina Institute of Research on Catalysis and Petrochemistry INCAPE FIQ-UNL CONICET Santa Fe Argentina

Air sanitization acquired renewed interest during the COVID-19 outbreak, especially in hospital rooms and intensive care units. In this work, mathematical analysis was done of the convenience of sanitizing the air of whole rooms or personalized isolation tents. Centralized air sanitization was found to have low effectiveness due to three reasons: 1) the constant virus emission from patients;2) the practical upper limits of air recycle flowrates;3) the low value of the minimum infective dose of SARS-CoV-2. Personalized air sanitization was the best option. Virus inactivation by thermal effect was then revisited, and a steady-state model was formulated for an efficient and personalized thermal sterilizer. An analytical solution was obtained for temperature and virus concentration in different parts of the sterilizer. Cell temperature was found to be the main variable for sterilization due to the Arrhenius-like form of the kinetic constant of virus deactivation. An objective cost function was written and subjected to conditions of minimum patient ventilation rate and minimum virus removal effectiveness. Numerical optimization gave an optimal design with the intrinsic advantages of thermal sanitization, i.e., simplicity, robustness, minimum maintenance and high sanitization rate.

关键词： COVID-19 economizer Modelling Thermal Sterilization

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利用声音研究海洋

声学技术 2014年第1期33卷 85-94页

作者： Stan e.dosso Jan Dettmer 董阳(泽) University of Victoria Victoria V8W 3P6 B.C. Canada 不详

因为电磁辐射在海水中衰减极强,而声却能有效传播很长距离(甚至可绕地球一周),所以,科学家和工程师们设计了许多在海洋中用声来代替光、无线电和微波的精巧方法。水声应用种类繁多,包括遥感、遥控、通信、导航和声源探测/定位等。本文... 详细信息

因为电磁辐射在海水中衰减极强,而声却能有效传播很长距离(甚至可绕地球一周),所以,科学家和工程师们设计了许多在海洋中用声来代替光、无线电和微波的精巧方法。水声应用种类繁多,包括遥感、遥控、通信、导航和声源探测/定位等。本文给出了利用声音研究海洋(包括海床)的从古代到两次世界大战、到现代先进测量技术和计算机分析的历史概览。随后,重点描述了正在进行的海床地球物理特性估计的研究,并利用不同的海洋声学测量和概率反演理论量化其不确定性和可变性。

关键词：反演不确定性估计海床海洋声学声源声速声学测量测量结果断层成像地声

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

用接收函数得到的2012年Mw7．8海达瓜伊地震附近地区的剪切波速度结构

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世界地震译丛 2016年第1期47卷 36-47页

作者： Jeremy M. Gosselin John F. Cassidy Stan e. dosso 张丽晓(译) 赵爱华(校) 不详河北省地震局邯郸中心台中国地震局地球物理研究所

2012年Mw7．8海达瓜伊地震的逆冲震源机制表明该区穿过转换挤压型太平洋一北美板块边界的汇聚受俯冲作用调节，该机制对地震与海啸的灾害分析具有重要意义。本文使用5个陆基地震台的远震记录，通过接收函数非线性反演方法调查了海达瓜... 详细信息

2012年Mw7．8海达瓜伊地震的逆冲震源机制表明该区穿过转换挤压型太平洋一北美板块边界的汇聚受俯冲作用调节，该机制对地震与海啸的灾害分析具有重要意义。本文使用5个陆基地震台的远震记录，通过接收函数非线性反演方法调查了海达瓜伊之下的地壳结构和俯冲范围。在2012年地震后布设了3个台站，将覆盖延伸到了东南部，这些台站在以前还没被分析过。反演估计了莫尔兹比岛很大部分的地下剪切波速度结构。结果表明存在一个深约18-26km的速度正异常，我们将其解释为浅的大陆莫霍面。我们还识别出了一个厚12～17km的剪切波低速带，其深度沿板块汇聚方向从约25km增大到42km，该层被解释为俯冲的海洋物质。这些结果首次提供了俯冲的海洋板块延伸到整个莫尔兹比岛之下的证据。

关键词：剪切波速度结构接收函数地震台非线性反演方法俯冲作用瓜板块边界海洋板块