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View article: Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method
Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method Open
This chemical reactivity theory study was conducted on ten (10) molecules of a series of dihydrothiophenone (DH) substituted by the quantum chemical method using density functional theory, at the B3LYP/6-31G (d, p) level. A set of global a…
View article: Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity
Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity Open
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View article: Quantitative Structure-Activity Relationship Study of a Benzimidazole-Derived Series Inhibiting <i>Mycobacterium tuberculosis H37Rv</i>
Quantitative Structure-Activity Relationship Study of a Benzimidazole-Derived Series Inhibiting <i>Mycobacterium tuberculosis H37Rv</i> Open
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 molecule…
View article: Quantitative Structure-Activity Relationship (QSAR) Study of a Series of Chalcone Derivatives Inhibiting Plasmodium Falciparum 3D7
Quantitative Structure-Activity Relationship (QSAR) Study of a Series of Chalcone Derivatives Inhibiting Plasmodium Falciparum 3D7 Open
This Quantitative Structure-Activity Relationship (QSAR) study was conducted using a series of twenty (20) chalcone derivatives with inhibitory activities against Plasmodium falciparum 3D7. The molecules were optimized at the B3LYP/LanL2DZ…
View article: Elaboration of a Predictive Qsar Model of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at Theory Level B3LYP/ 6-31G (d, p)
Elaboration of a Predictive Qsar Model of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at Theory Level B3LYP/ 6-31G (d, p) Open
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 theo…
View article: Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level
Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level Open
To investigate the relationship between antimalarial activity and molecular structures, a QSAR study is applied to a set of 19 Dihydrothiophenone compounds. This study is performed using the linear multiple regression (MLR) method. Calcula…