检索结果-南通市图书馆

Computational Chemistry 2022年第4期10卷 186-202页

作者： Yafigui Traoré Jean Missa Ehouman mamadou guy-richard koné Donourou Diabaté Nahossé Ziao Laboratory of Thermodynamics and Environmental Physico-Chemistry Nangui Abrogoua University Abidjan Ivory Coast Training and Research Unit Biological Sciences University Peleforo Gon Coulibaly Korhogo Ivory Coast Ivorian Research Group in Disease Modeling (GIR2M) Abidjan Ivory Coast

Anti-inflammatory activity of a series of tri-substituted pyrimidine derivatives was predicted using two Quantitative Structure-Activity Relationship models. These relationships were developed from molecular descriptors calculated using the DFT quantum chemistry method using the B3LYP/6-31G(d,p) level of theory and molecular lipophilicity. Thus, the four descriptors which are the dipole moment μD, the energy of the highest occupied molecular orbital EHOMO, the isotropic polarizability α and the ACD/logP lipophilicity were selected for this purpose. The Multiple Linear Regression (MLR) and Artificial Neural Network (ANN) models are respectively accredited with the following statistical indicators: R2=91.28%, R2aj=89.11%, RMCE = 0.2831, R2ext=86.50% and R2=98.22%, R2aj=97.75%, RMCE = 0.1131, R2ext=98.54%. The results obtained with the artificial neural network are better than those of the multiple linear regression. However, these results show that the two models developed have very good predictive performance of anti-inflammatory activity. These two models can therefore be used to predict anti-inflammatory activity of new similar pyrimidine derivatives.

关键词： Anti-Inflammatory Activity Multiple Linear Regression Artificial Neural Network QSAR

Quantitative Structure-Activity Relationship Study of a Benzimidazole-Derived Series Inhibiting Mycobacterium tuberculosis H37Rv

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Chemistry 2022年第2期10卷 71-96页

作者： Georges Stéphane Dembélé mamadou guy-richard koné Fandia konate Doh Soro Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan C&#244 te-d’Ivoire Groupe Ivoirien de Recherches en Modélisation des Maladies (GIR2M) Université Nangui Abrogoua Abidjan C&#244 te-d’Ivoire

This work was carried out on a series of twenty-two (22) benzimidazole derivatives with inhibitory activities against Mycobacterium tuberculosis H37Rv by applying the Quantitative Structure-Activity Relationship (QSAR) method. The molecules were optimized at the level DFT/B3LYP/6-31 + G (d, p), to obtain the molecular descriptors. We used three statistical learning tools namely, the linear multiple regression (LMR) method, the nonlinear regression (NLMR) and the artificial neural network (ANN) method. These methods allowed us to obtain three (3) quantitative models from the quantum descriptors that are, chemical potential (μ), polarizability (α), bond length l (C = N), and lipophilicity. These models showed good statistical performance. Among these, the ANN has a significantly better predictive ability R2 = 0.9995;RMSE = 0.0149;F = 31879.0548. The external validation tests verify all the criteria of Tropsha et al. and Roy et al. Also, the internal validation tests show that the model has a very satisfactory internal predictive character and can be considered as robust. Moreover, the applicability range of this model determined from the levers shows that a prediction of the pMIC of the new benzimidazole derivatives is acceptable when its lever value is lower than 1.

关键词： Mycobacterium tuberculosis H37Rv Benzimidazole Derivatives QSAR ANN Applicability Domain

Development of Predictive QSPR Model of the First Reduction Potential from a Series of Tetracyanoquinodimethane (TCNQ) Molecules by the DFT (Density Functional Theory) Method

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Chemistry 2019年第4期7卷 121-142页

作者： Fatogoma Diarrassouba Mawa koné Kafoumba Bamba Yafigui Traoré mamadou guy-richard koné Edja Florentin Assanvo Laboratoire de Thermodynamique et de Physico-chimie du Milieu UFR-SFA Université Nangui Abrogoua Abidjan Côte d’Ivoire Laboratoire de Chimie Organique et des Substances Naturelles UFR-SSMT Université Félix Houphouët Boigny Abidjan Côte d’Ivoire

In this work, which consisted to develop a predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential, we were particularly interested in a series of forty molecules. These molecules have constituted our database. Here, thirty molecules were used for the training set and ten molecules were used for the test set. For the calculation of the descriptors, all molecules have been firstly optimized with a frequency calculation at B3LYP/6-31G(d,p) theory level. Using statistical analysis methods, a predictive QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential dependent on electronic affinity (EA) only have been developed. The statistical and validation parameters derived from this model have been determined and found interesting. These different parameters and the realized statistical tests have revealed that this model is suitable for predicting the first reduction potential of future TCNQ (tetracyanoquinodimethane) of this same family belonging to its applicability domain with a 95% confidence level.

关键词： Tetracyanoquinodimethane First Reduction Potential QSPR Statistical Analysis

Quantitative Structure Anti-Cancer Activity Relationship (QSAR) of a Series of Ruthenium Complex Azopyridine by the Density Functional Theory (DFT) Method

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Molecular Bioscience 2017年第2期7卷 19-31页

作者： Kouakou Nobel N’guessan mamadou guy-richard koné Kafoumba Bamba Ouattara Wawohinlin Patrice Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan C&ocircte-d’Ivoire

A series of ruthenium azopyridine complexes have recently been investigated due to their potential cytotoxic activities against renal cancer (A498), lung cancer (H226), ovarian cancer (IGROV), breast cancer (MCF-7) and colon cancer (WIDR). Thus, in order to predict the cytotoxic potentials of these compounds, quantitative structure-activity relationship studies were carried out using the methods of quantum chemistry. Five Quantitative Structure Activity Relationship (QSAR) models were obtained from the determined quantum descriptors and the different activities. The models present the following statistical indicators: regression correlation coefficient R2 = 0.986 - 0.905, standard deviation S = 0.516 - 0.153, Fischer test F = 106.718 - 14.220, correlation coefficient of cross-validation = 0.985- 0.895 and = 0.010 - 0.001. The statistical characteristics of the established QSAR models satisfy the acceptance and external validation criteria, thereby accrediting their good performance. The models developed show that the variation of the free enthalpy of reaction , the dipole moment μ and the charge of the ligand in the complex Ql, are the explanatory and predictive quantum descriptors correlated with the values of the anti-cancer activity of the studied complexes. Moreover, the charge of the ligand is the priority descriptor for the prediction of the cytotoxicity of the compounds studied. Furthermore, QSAR models developed are statistically significant and predictive, and could be used for the design and synthesis of new anti-cancer molecules.

关键词： Ruthenium Azopyridine Complex Anti-Cancer QSAR DFT Method

ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Chemistry 2017年第3期5卷 103-112页

作者： Kadjo Franç ois Kassi mamadou guy-richard koné Sopi Thomas Affi Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan C&ocirc te-d’Ivoire

Mycolactone molecules are responsible of Buruli ulcer disease. In this work, we are interested in the geometric, energetic and spectroscopic characterization of the hydrogen bonding interactions in mycolactone A/B, using quantum chemical method, especially ONIOM(HF/6-311+G(d,p):AM1) and ONIOM (B3LYP/6-311+G(d,p):AM1) levels. ONIOM two layers method has been used because mycolactones compounds are very large, taking into account diffuse and polarization functions are important whenever the matter is intermolecular interactions. Geometric, energetic and spectroscopic parameters of hydrogen bonding reaction on each of the nine oxygen heteroatoms of mycolactone A/B have revealed that the O5sp2 heteroatom is far away the hydrogen bonding site. The identification of such a site constitutes a tool for working out a methodology for the annihilation of the destruction effects of mycolactones.

关键词： Hydrogen Bonding Mycobacterium ulcerans Mycolactone ONIOM Quantum Chemistry

Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Chemistry 2017年第3期5卷 113-128页

作者： Kouadio Valery Bohoussou Anoubilé Benié mamadou guy-richard koné Affi Baudelaire Kakou Kafoumba Bamba Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan République de C&ocirc te-d’Ivoire Laboratoire de Chimie Bio-Organique et de Substances Naturelles (LCBOSN) UFR SFA Université Nangui Abrogoua Abidjan République de C&ocirc te-d’Ivoire

For this work, we have selected two reactions for the formation of (2,2)-dichloro (ethyl) Arylphosphine and bis (2,2)-dichloro(ethyl)arylphosphine compounds by hydrophosphination. Global and local reactivity parameters, thermodynamic parameters of reactions, Transition states, the Fukui function, the local softness, the local electrophility index, and nucleophility index, Natural population analyses (NPA) and Mulliken (MK) were calculated with DFT method at B3LYP/6-311+G(d, p) level. The analysis of potential energy surfaces and the nature of the reaction mechanism have been determined. The various results obtained revealed that the addition of Arylphosphine is regiospecific. The phenylphosphine is more stable than the thiophenylphosphine. The theoretical results are consistent with experience.

关键词： Hydrophosphination Phosphine HOMO LUMO Fukui Index Transition State

Erratum to “Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method” [Computational Chemistry 5 (2017) 113-128]

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Chemistry 2020年第1期8卷 14-16页

作者： Kouadio Valery Bohoussou Anoubilé Benié mamadou guy-richard koné Affi Baudelaire Kakou Kafoumba Bamba Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Universite Nangui Abrogoua Abidjan Republique de Cote-d’Ivoire Laboratoire de Chimie Bio-Organique et de Substances Naturelles (LCBOSN) UFR SFA Universite Nangui Abrogoua Abidjan Republique de Cote-d’Ivoire

The original online version of this article (Kouadio Valery Bohoussou1, Anoubilé Benié2, mamadou guy-richard koné1, Affi Baudelaire Kakou2, Kafoumba Bamba1, Nahossé Ziao1) Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regio selective by the DFT Method. Computational Chemistry 5 (2017) 113-128. DOI: 10.4236/cc.2017.53010) unfortunately contains a mistake. The author wishes to correct the errors from Table 3 to Table 4, on pages 121 and the beginning of page 122.

关键词： Erratum

Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Chemistry 2018年第3期6卷 57-70页

作者： Affoué Lucie Bédé Amon Benjamine Assoma Kicho Denis Yapo mamadou guy-richard koné Soleymane koné Mawa koné Boka Robert N’Guessan El-Hadji Sawaliho Bamba Laboratoire de Chimie Organique Structurale Université Félix Houphou&euml t-Boigny Abidjan C&ocirc te d’Ivoire Laboratoire de Thermodynamique et de Physico-Chimie du Milieu Université Nangui Abrogoua Abidjan C&ocirc te d’Ivoire

A theoretical study of the reactivity of quinoline-4-one derivatives is undertaken in order to understand the involved mechanisms. The calculations were carried out in gas phase and in N, N-Dimethylformamide (DMF) solution. The Density Functional Theory (DFT) with B3LYP functional associated to 6-311G (d) and 6-311+G (d) bases is used to perform these calculations. The results of the thermodynamic parameters showed that there is an equilibrium relation between the different tautomers. This equilibrium can be used to explain the failure to obtain tetrahydroquinoline from 5,8-dimethoxy-quinolin-4-one. Reactivity analysis from Frontier Molecular Orbitals theory and Fukui function calculations revealed that ketone forms are less reactive than enol ones. The methoxyl substituent decreases the acidity of the nitrogen and oxygen atoms of quinolin-4-one while the bromine increases the acidity of the same sites. These results foresee that nitrogen deprotonation in the case of the brominated compound is easier than in the case of methoxylated ones.

关键词： Quinolein-4-One Tautomers Equilibrium Constants Global Descriptors Dual Descriptors

Studies of the Chemical Reactivity of a Series of Rhodanine Derivatives by Approaches to Quantum Chemistry

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational Molecular Bioscience 2019年第3期9卷 49-62页

作者： Wacothon Karime Coulibaly Jean Stéphane N’dri mamadou guy-richard koné Camille Déliko Dago Christelle N’ta Ambeu Jean-Pierre Bazureau Nahossé Ziao UFR des Sciences Biologiques Université de Péléforo Gon Coulibaly Korhogo Cote d’Ivoire Université de Rennes 1 Institut des Sciences Chimiques de Rennes (ISCR) UMR CNRS 6226 Groupe ICMV Bat. 10A Campus de Beaulieu Rennes Cedex France Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR SFA Université Nangui Abrogoua Abidjan C&#244 te-d’Ivoire

This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method, at computational level B3LYP/6-31G (d). It involved a series of six (06) 5-arylidene rhodanines and allowed to predict the chemical reactivity of these compounds. DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, softness, electronegativity) were examined to predict the relative stability and reactivity of rhodanin derivatives. Thus, the compound 6 which has an energy gap between the orbitals of ΔEgap = 3.004 eV is the most polarizable, the most reactive, the least stable, the best electron donor and the softest molecule. Calculation of the local indices of reactivity as well as dual descriptors revealed that the sulfur heteroatom of the Rhodanine ring is the privileged site of electrophilic attack in a state of sp3 hybridization and privileged site of nucleophilic attack in a state of sp2 hybridization.

关键词： Rhodanine Derivatives Global Descriptors Local Descriptors Dual Descriptors

Duplication of the Urethra in Boys: A Case Report

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Open Journal of Urology 2024年第6期14卷 353-358页

作者： mamadou Tidiani Coulibaly Falaye Sissoko Moumine Diarra Adama Toutou Diallo Issa Amadou Amadou Berthé Sory koné CHU Gabriel Tour Urology Department Bamako University of Science Technology and Engineering Bamako Mali Lafiabougou Reference Health Center Bamako University of Science Technology and Engineering Bamako Mali CHU Gabriel Tour Pediatric Surgery Bamako University of Science Technology and Engineering Bamako Mali Korofina Reference Health Center Bamako University of Science Technology and Engineering Bamako Mali Segou Regional Hospital Bamako University of Science Technology and Engineering Bamako Mali

Supernumerary urethra in boys is a very rare anatomical entity. Sagittal urethral duplications are classified into four groups: epispadias, hypospadias, fusiform and Y-shaped urethra. The most widely used classification is that of Effmann and Lebowitz, which describes 6 types, one of the rarest being the ‘Y’ subtype IIA2, which corresponds to a duplicated urethral path from the vesical neck to an ectopic perineal or anal outlet. We report here the case of a 4-year-old child presenting with subtype IIA2 with a perineal orifice and no other urinary disorders.

关键词： Duplicity Ureter Malformation