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Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives

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Computational Chemistry 2017年第3期5卷 91-102页

作者： Yafigui Traore Kafoumba Bamba Nahossé Ziao Sopi Thomas Affi mamadou Guy-Richard kone Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université NanguiAbrogoua Abidjan C&ocirc te-d’Ivoire

Hydrogen bonding (HB) sites in three pyrimidine compounds derivatives (DP), namely 4-(4-fluorophenyl)-6-(furan-2-yl) pyrimidin-2-amine (DP-1), 4-(4-chlorophenyl)-6-(furan-2-yl) pyrimidin-2-amine (DP-2) and 4-(4-bromophenyl)-6-(furan-2-yl) pyrimidin-2-amine (DP-3), have been investigated by quantum chemistry methods, especially at HF/6-311+G(d,p) and B3PW91/6-311+G(d,p) levels. Hydrogenfluori deserved as probe for hydrogen bonding complexes. Molecular electrostatic potential maps, geometricparameters of HB complexes, as well as energetic parameters of the complexation reactions have been computed. Finally, one out of two nitrogen atoms of pyrimidine nucleus has been identified as the major hydrogen bonding site in the three pyrimidine derivatives, with respective percentages of around 83.0% and 93.2% at HF/6-311+G(d,p) and B3PW91/6-311+G(d,p) levels.

关键词： Analgesic Hydrogen Bonding Pyrimidine Derivatives Quantum Chemistry

Protonation Sites in Benzimidazolyl-Chalcones Molecules: An ab Initio and DFT Investigation

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Computational Chemistry 2016年第3期4卷 65-72页

作者： mamadou Guy-Richard kone Sopi Thomas Affi Nahossé Ziao Kafoumba Bamba Edja Florentin Assanvo Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan République de C&Ocirc te-d’Ivoire

In this work, we have focused our investigations on the protonation sites predilection in the benzimidazolyl- chalcones (BZC) derivatives. Particularly, we are interested in the study of geometrical and energetical parameters. BZC are well known for their particularly nematicidal activity. Ten (10) BZC derivatives coded BZC-1 to BZC-10, with various larvicidal concentrations, have been selected for this work. They all are different one from another by the phenyl ring which is substituted by electron modulators such as alkyl, hydroxyl, alkoxy, aminoalkyl, halogen and nitro or replaced by the furan. Quantum chemical methods, namely HF/6-311 + G(d,p) and MPW1PW91/6- 311 + G(d,p) theory levels have been used to determine the geometrical and energetical parameters by the protonation on each heteroatom of the BZC derivative. An accuracy results with relatively less time consuming has been obtained using Hartree-Fock (HF) and Density Functional Theory methods (DFT/MPW1PW91). The calculations results allow identifying the sp2 nitrogen as the preferential site of protonation in BZC derivative compounds.

关键词： Benzimidazolyl-Chalcone Quantum Chemistry Protonation Proton Affinity Gas Phase Basicity

DFT Study, Linear and Nonlinear Multiple Regression in the Prediction of HDAC7 Inhibitory Activities on a Series of Hydroxamic Acids

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Computational Molecular Bioscience 2019年第3期9卷 63-80页

作者： Doh Soro Lynda Ekou Bafétigué Ouattara mamadou Guy-Richard kone Tchirioua Ekou Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan C&#244 te-d’Ivoire Laboratoire de Physique Fondamentale et Appliquée Université Nangui Abrogoua C&#244 te d’Ivoire

In this work, we conducted a QSAR study on 18 molecules using descriptors from the Density Functional Theory (DFT) in order to predict the inhibitory activity of hydroxamic acids on histone deacetylase 7. This study is performed using the principal component analysis (PCA) method, the Ascendant Hierarchical Classification (AHC), the linear multiple regression method (LMR) and the nonlinear multiple regression (NLMR). DFT calculations were performed to obtain information on the structure and information on the properties on a series of hydroxamic acids compounds studied. Multivariate statistical analysis yielded two quantitative models (model MLR and model MNLR) with the quantum descriptors: electronic affinity (AE), vibration frequency of the OH bond (ν(OH)) and that of the NH bond (ν(NH)). The LMR model gives statistically significant results and shows a good predictability R2 = 0.9659, S = 0.488, F = 85 and p-value . Electronic affinity is the priority descriptor in predicting the activity of HDAC7 inhibitors in this study. The results obtained suggest that the descriptors derived from the DFT could be useful to predict the activity of histone deacetylase 7 inhibitors. These models were evaluated according to the criteria of Tropsha et al.

关键词： Hydroxamic Acids Histones Deacetylases DFT Histones Deacetylases Inhibitors QSAR

Parasitic Risks Due to Excrements from Pigs Bred in Some Villages of Vavoua, a Tropical Area Located in the Center-Western of Cote D’Ivoire

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Open Journal of Veterinary Medicine 2022年第9期12卷 89-99页

作者： mamadou kone Idrissa Sylla Kouadio Félix Yeboue Kémomadjèhi Claver Djirieoulou Bahi Arnaud Ballo Laboratory of Tropical Biodiversity and Ecology Université Jean Lorougnon Guédé Daloa C&#244 te d’Ivoire

Parasitic infestation remains a public health problem in Côte d’Ivoire. The general objective of this study is the parasitological characterization of pigs in breeding in Vavoua. The study allowed us to identify seven (7) species of parasites with a zoonotic effect: Ascaris lumbricoides, Taenia soluim, Cryptosporidium parvum, and Giardia intestinalis, and the specific species are Fasciola hepatica Toxocara canis and Echinicocus granulosus. The prevalence of zoonotic parasites varied between 65.14% and 93.82% in the villages of Vavoua. The regression of this rate may be possible on the basis of sensitization and monitoring of herders for compliance with the rules of hygiene and support from the human and animal health authorities and by the NGO working on health education and training, monitoring compliance with these rules.

关键词： Parasitic Risk Abatement High Pig Wandering Côte d’Ivoire

Influence of Anthropogenic Activities on Surface Water Resources—Case of the Sub-Prefecture of Kamsar-Boké

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Journal of Geoscience and Environment Protection 2024年第8期12卷 168-179页

作者： Konate Daouda kone Tidiani Kamano Saa Moussa Diallo mamadou Oury Higher Institute of Veterinary Sciences and Medicine of Dalaba Dalaba Guinea Jean Lorougnon Guede-Daloa-RCI University Daloa Ivory Coast

Living fishery resources, although rich and important for human populations, are subject to strong anthropization, thus causing a change in the environmental parameters of aquatic ecosystems. These multiple combined pressures: chemical, hydro-morphological, thermal or trophic, affect and disrupt the functioning of aquatic organisms. The objective of this study was to assess the main human pressures influencing the surface water resources of the Kamsar sub-prefecture, in order to propose mitigation measures. The following methodological approach was adopted: 1) Survey of managers and analysis records;2) Survey of stakeholders;3) Assessment of the effect of human activities on surface water resources;4) Data processing;5) Corrective measures. The survey farmers working near aquatic environments, revealed a low use of chemical substances, in particular 3 to 11 kg of fertilizer and 0 to 3 boxes of herbicide on fields of 40 m2 to 2 ha. Some physico-chemical parameters have been determined: Temperature (28.5˚C, 23.7˚C, 22.8˚C, 21.3˚C, 21.6˚C), Salinity (26.9‰, 21.9‰, 21.5‰, 15‰, 15.3‰) and Turbidity (21.3 UTN, 19.3 UTN, 17.8 UTN, 16.7 UTN, 17 UTN). These values show a fluctuation in the environmental parameters of aquatic ecosystems, which constitutes an obstacle to the development and survival of the resources.

关键词： Influence Anthropogenic Activities Water Resources

Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity

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Computational Chemistry 2023年第3期11卷 67-80页

作者： Chiépi Nadège Dominique Dou Georges Stéphane Dembele mamadou Guy-Richard kone Nanou Tiéba Tuo Fandia Konate Adama Niare Panaghiotis Karamanis Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu Université NANGUI ABROGOUA Abidjan C&ocircte-d’Ivoire Groupe Ivoirien de Recherches en Modélisation des Maladies (GIR2M) Université NANGUI ABROGOUA Abidjan C&ocircte-d’Ivoire E2S UPPA CNRS IPREM Université de Pau et des Pays de l’Adour Pau France Laboratoire de Physique Fondamentale et Appliquée UFR SFA Université NANGUI ABROGOUA Abidjan C&ocircte-d’Ivoire

Diabetes is a serious, long-term (or chronic) disease that occurs when a person’s blood sugar levels are high because their body cannot produce enough insulin, or does not produce enough insulin or that it cannot effectively use the insulin it produces. According to the literature, this disease has several causes, but certain types of diabetes such as type 2 diabetes are most closely linked to a metabolic disorder due to abdominal obesity. Thus, the number of individuals with type 2 diabetes is increasing. It is with this in mind that we work to improve human health. The aim of this study is to design new derivatives of 1,3,4-thiadiazole with improved antidiabetic activity by the mathematical model of multiple linear regression (MLR) established previously. The analysis of the effect on the substituents influencing the antidiabetic activity, fourteen (14) new molecules coded CDTH were generated and presenting values of the potential of inhibitory concentration higher than that of the base compound (pIC50 = 2.526). But thirteen (13) of these new compounds belong to the domain of applicability of the MLR model established previously. In addition, the thermodynamic quantities of formation formed at 298K have been calculated. Lipinski’s rule and pharmacokinetic properties proved that five (5) (TH4, TH9, TH10, TH13 and TH14) new molecules can be used as diabetes medicine.

关键词： Design Antidiabetic Activity 1 3 4-Thiadiazole Lipinski’s Rule

Isolated Ventricular Septal Defect: Ultrasound, Therapeutic and Evolutionary Aspects of 85 Cases in the Cardiology Department of the Ignace Deen National Hospital in Conakry

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World Journal of Cardiovascular Diseases 2024年第8期14卷 465-479页

作者： mamadou Bassirou Bah Amadou Diouldé Doumbouya Elhdj Yaya Balde mamadou Aliou Balde Alpha kone Ibrahima Sory Sylla mamadou Dian Bah Aboulaye Bah mamadou Diallo Thierno Siradjo Balde Abdoulaye Camara Morlaye Soumaoro Ibrahima Sory Barry Souleymane Diakité mamadou Dadhi Balde Cardiology Department of the Ignace Deen Hospital Conakry Guinea Cardiology Department Donka Hospital Conakry Guinea

Introduction: Ventricular septal defect (VSD) is the most common congenital heart disease of all congenital heart defects. The aim of this study was to investigate the echographic, therapeutic and evolutionary aspects of ventricular septal defects (VSD) in the general cardiology department of the Hôpital National Ignace Deen. Methods: A retrospective data collection was carried out from January 2018 to December 2023 including 85 cases of isolated IVC was performed. The variables studied were epidemiological, clinical, paraclinical, therapeutic and evolutionary. Results: Of the 320 patients seen during the study period for congenital heart disease, 85 (26.556%) were isolated IVCs. Age at diagnosis ranged from 3 months to 16 years, with an average age of 3.59 years. The most represented ethnic group was the Fulani (50.58%). The 8.24% came from consanguineous marriage versus 22.35%. 91.76% of children had a history of bronchitis. The most common clinical signs found were systolic murmur (90.58%), growth retardation (51.76%). Only 4 cases (4.70%) had a malformation associated with IVC represented by DiGeorges disease (2.35%) and trisomy 21 (2.35%). Nearly half the patients had type IIb VIC (44.71%). The other half were represented by type 1 (18.82%), type IIa (20%), type III (10.59%) and type IV (5.88%). According to site more than two-thirds of VICs (71.64%) were perimembranous in location, followed by infundibular (16.47%) and muscular (11.76%) VICs. In our study 55.29% presented an indication for both surgical intervention and medical treatment, while 16.47% required only medical treatment. In contrast, 28.23% were placed under exclusive surveillance. Of the 47 patients for whom surgery was indicated, 29 (61.17%) underwent surgical repair, while 18 (38.83%) were awaiting confirmation for surgery. Conclusion: VIC is the most common congenital heart disease. An early detection strategy and the establishment of specialized centers could improve the outcome of these chil

关键词： Ventricular Septal Defect Congenital Heart Disease Ignace Deen

Design and Implementation of Data Sovereignty and Interoperability for Data Exchange in Logistics through Data Space

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Design and Implementation of Data Sovereignty and Interopera...

作者： DialIo mamadou AIpha 临沂大学

学位级别：硕士

Theoretical Studies of Photodynamic Therapy Properties of Azopyridine δ-OsCl2(Azpy)2Complex as a Photosensitizer by a TDDFT Method

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Computational Chemistry 2021年第1期9卷 64-84页

作者： Wawohinlin Patrice Ouattara Kafoumba Bamba Affi Sopi Thomas Fatogoma Diarrassouba Lamoussa Ouattara Massapihanhoro Pierre Ouattara Kouakou Nobel N'guessan mamadou Guy Richard kone Charles Guillaume Kodjo Nahossé Ziao Laboratoire de Thermodynamique et de PHysico-Chimie du Milieu UFR-SFA Université NanguiAbrogoua Abidjan C&#244te d’Ivoire

Photochemical reactions have an important place in photodynamic treatments. A good use of this therapeutic method requires a good mastery of the mechanisms of the reactions involved. Therefore, we have explored in this work the photosensitization mechanism of an organometallic complex of azopyridine δ-OsCl2(Azpy)2 through a calculation with the method of Time Dependent Density Functional Theory TDDFT. First, we evaluated the effect of polar and non-polar solvents on the triplet and singlet excited states of this complex. Then secondly, we highlighted the photosensitization mechanism to understand how the complex acts over the diseased cells. These investigations have shown that the δ-OsCl2(Azpy)2 complex is likely to develop photodynamic activity according to two mechanisms: on one hand, it can generate damage to DNA bases or target tissues indirectly through the production of singlet oxygen in water and in DMSO. On the second hand, through the production of the anionic superoxide radical in water can act directly or indirectly on these substrates. In addition, polar solvents are assumed to better carry out the photochemical reactions of this azopyridine complex of osmium.

关键词： Time Dependent-Density Functional Theory Azopyridine Excited States Photosensitization Photodynamic Therapy Osmium