This investigation examined whether the first reduction potential of forty (40) Tetracyanoquinodimethane (TCNQ) derivatives could be described using a single quantum-chemical descriptor. Molecular geometries were optimised and frequency calculations were undertaken at the HF/6-31...
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Research Article10.9734/CSJI/2026/v35i51069
This study examined the relationship between the water/octanol partition coefficient of eighteen alkylphenols and molecular descriptors derived from quantum-chemical calculations using a quantitative structure-property relationship (QSPR) approach. The experimental database was d...
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Research Article10.9734/ajocs/2026/v16i5468
In our previous work, we established a predictive QSPR (Quantitative Structure-Property Relationship) model for the water/octanol partition coefficient, based on electronic energy (ET), LUMO (Lowest Unoccupied Molecular Orbital) energy, and the energy gap (ΔEgap). This model has...
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Research Article10.9734/irjpac/2026/v27i51030
In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eig...
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Research Article10.9734/CSJI/2024/v33i3893
Our work consisted of a theoretical study of the charge transfer of five Tetrathiafulvalene- Tetracyanoquinodimethane (TTF-TCNQ) complexes. Global reactivity and charge transfer descriptors were determined at theory level B3LYP/6-311G (d,p). These descriptors revealed that the Te...
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Research Article10.9734/irjpac/2021/v22i1030440
Fatogoma Diarrassouba, Affoué Lucie Bede, Ahissan Donatien Ehouman, Mabintou Kalo, Kafoumba Bamba & Nahossé Ziao·Asian Journal of Chemical Sciences·2026
This study evaluated selected molecular properties of five primaquine-derived compounds (PQ_1–PQ_5) with reported antimalarial activity using density functional theory (DFT). The investigation considered global chemical reactivity descriptors derived from frontier molecular orbit...
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Research Article10.9734/ajocs/2026/v16i6488
Jean Missa Ehouman, Dembélé Georges Stéphane, Nobel Kouakou N’guessan, Sopi Thomas Affi, Kafoumba Bamba & Nahossé Ziao·Asian Journal of Chemical Sciences·2025
The soap and cosmetics industries generate liquid waste laden with anionic surfactants, which pose a significant risk to the environment and aquatic biodiversity if their concentration is not controlled. Analyzing these harmful organic pollutants requires sophisticated equipment...
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Research Article10.9734/ajocs/2025/v15i6401
Mamadou Guy-Richard Koné, Lamoussa Ouattara, Kouakou Nobel N’Guessan, Georges Stephane Dembele, Panaghiotis Karamanis & Nahossé Ziao·Chemical Science International Journal·2024
In recent years, the number of cancer cases are increasing particularly that of prostate. In this work, we were interested in anticipating dihydropyrazole-cancer cell interactions and their anti-prostatic activity by studying the chemical reactivity and stability of a series of s...
Open access
Research Article10.9734/CSJI/2024/v33i6929
Fandia Konate, Fatogoma Diarrrassouba, Georges Stephane Dembele, Mamadou Guy-Richard Koné, Bibata Konate & Nahossé Ziao·Chemical Science International Journal·2021
The purpose of this study is to develop a QSAR model predictive of the antimalarial activity of a series of Dihydrothiophenone molecules using quantum chemical methods. The molecules were optimized from the B3LYP/6-31G (d, p) level of theory. The extracted descriptors are the vib...
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Research Article10.9734/CSJI/2021/v30i830244
Kadjo François Kassi, Jean Missa Ehouman, Mamadou Guy-Richard Koné, Lamoussa Ouattara, Georges Stephane Dembele & Nahossé Ziao·Chemical Science International Journal·2021
The work was undertaken as part of the Buruli ulcer control program. It is particularly about the determination of the lipophilicity of mycolactones A/B and C, infectious factors of Mycobacterium ulcerans, the agent of Buruli ulcer. The REKKER method and some free software such a...
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Research Article10.9734/CSJI/2021/v30i130211
Ouattara Wawohinlin Patrice, Bamba Kafoumba, N’guessan Nobel Kouakou, Koné Mamadou Guy Richard, Kodjo Charles Guillaume & Nahossé Ziao·Asian Journal of Applied Chemistry Research·2019
The theoretical study of α-, β-, γ-, δ-, ε- MCl2(Azpy)2 isomers with (M = Fe, Os and Ru) complexes is carried out using Density Functional Theory (DFT) at the B3LYP / LANL2DZ level. This study is focused not only on the effect of metals over geometric, electronic and reactivity p...
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Research Article10.9734/ajacr/2019/v3i130084
In this work the formation of vinylphosphines was studied through the hydrophosphination reaction. The study aims to rationalize the stereoselectivity of these compounds using quantum DFT methods. This theoretical study of chemical reactivity was conducted at B3LYP/6-311 + G (d,...
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Research Article10.9734/ajacr/2018/v1i29638
Malaria remains a public health problem requiring pharmacological innovation in antimalarial drugs. Therefore, their study is of great interest in providing a rapid and less costly route to the development of new, more effective antimalarial drugs. The molecular dipole moment and...
Open access
Research Article10.9734/irjpac/2025/v26i6961
Aubin N’GUESSAN, Ludovic Akonan, Désiré MELEDJE, Hermann N’Guessan, Gabin Placide ALLANGBA, Logbo MOUSSE, Nahossé Ziao, Melalie Keita, Raymond KRE & Eugene Megnassan·Journal of Pharmaceutical Research International·2025
This study developed a random forest (RF) model based on a large and diverse dataset to classify whether organic chemicals or drugs are respiratory toxicants. Indeed, the concerns regarding drug-induced respiratory remain a major cause of drug candidate failure in clinical trials...
Open access
Research Article10.9734/jpri/2025/v37i127774
N’guessan Kouakou Nobel, Niamké Jean Baptiste Kangah, Ehouman Jean Missa, Dembélé Georges Stéphane, Ouattara Wawohinlin Patrice, Kafoumba Bamba & Nahossé Ziao·Chemical Science International Journal·2025
The anarchic proliferation of cells in all types of organs in the human body leads to tumours called cancer. Chemotherapy remains an alternative treatment. Transition metal-based agents such as cisplatin have been shown to be effective. However, their use is hampered by unwanted...
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Research Article10.9734/CSJI/2025/v34i2958
Mamadou Guy-Richard Koné, Georges Stephane Dembele, Bafétigué Ouattara, Adama Niaré, N’nan Akau Amandine Kouamé, Panaghiotis Karamanis & Nahossé Ziao·Chemical Science International Journal·2023
Cancer is any disease characterised by the rapid proliferation of abnormal cells in normal body tissue. Recent years have been marked by an increase in the number of cases of cancer, particularly that of the prostate. Cancer can affect any part of the body. Despite the efforts ma...
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Research Article10.9734/CSJI/2023/v32i4852
This reactivity study was performed on seven molecules of a 2,3-dihydro-1H-perimidine series using density functional theory at the B3LYP / 6-311 G (d, p) level. Calculation of the dipole moment showed that compound 4 is more soluble in aqueous medium. The study of frontier molec...
Open access
Research Article10.9734/irjpac/2022/v23i130451
Jean Stéphane N’dri, Mamadou Guy-Richard Koné, Charles Guillaume Kodjo, Ahmont Landry Claude kablan, Sopi Thomas Affi, Lamoussa Ouattara & Nahossé Ziao·Chemical Science International Journal·2018
This theoretical study of chemical reactivity was conducted using the method of the Density Functional Theory (DFT), with B3LYP/6-311G (d, p) as calculation level. A series of five (05) Schiff bases derived from 4.4 '-diaminodiphenylsulfone (Dapsone) was concerned and allowed to...
Open access
Research Article10.9734/CSJI/2018/41427
In order to study the relationship between inhibitory concentration and the molecular structures of hydroxamic acids, a Quantitative Structure Activity Relationship (QSAR) study is applied to a set of 31 histone deacetylase inhibitors (HDACi). This study is performed by using the...
Open access
Research Article10.9734/IRJPAC/2018/40895