Quantitative Structure-Activity Relationship (QSAR) study of a series of 2-thioarylalkyl benzimidazole derivatives by The Density Functional Theory (DFT)

<p>In this work, we used the quantum density theory (DFT), B3LYP / 6-311G (d, p) to establish a QSAR (Quantitative Structure Activity Relationships) model on a series of molecules derived from 2-thioarylalkyl-1H -Benzimidazole. This model is built with molecular descriptors and anthelmintic ac...

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Main Authors: Digré Ekozias Béké (Author), Mawa Koné (Author), Fatogoma Diarrasouba (Author)
Format: Book
Published: Open Journal of Bioinformatics and Biostatistics - Peertechz Publications, 2021-06-28.
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042 |a dc 
100 1 0 |a Digré Ekozias Béké  |e author 
700 1 0 |a  Mawa Koné  |e author 
700 1 0 |a Fatogoma Diarrasouba  |e author 
245 0 0 |a Quantitative Structure-Activity Relationship (QSAR) study of a series of 2-thioarylalkyl benzimidazole derivatives by The Density Functional Theory (DFT) 
260 |b Open Journal of Bioinformatics and Biostatistics - Peertechz Publications,   |c 2021-06-28. 
520 |a <p>In this work, we used the quantum density theory (DFT), B3LYP / 6-311G (d, p) to establish a QSAR (Quantitative Structure Activity Relationships) model on a series of molecules derived from 2-thioarylalkyl-1H -Benzimidazole. This model is built with molecular descriptors and anthelmintic activities against the haemonchus contortus. The statistical indicators of this model are: the coefficient of determination R2, a standard deviation S, the Fisher coefficient F and the cross-validation coefficient Q2cv. The statistical parameters of the model are efficient.</p><p>The quantum descriptors responsible for the anthelmintic activity of 2-thioarylalkyl-1H-Benzimidazole derivatives are the dipole moment (μ), the energy of the highest occupied orbital (EHOMO), the smallest negative charge of the molecule (q-).</p><p>The acceptance criterion of Eriksson et al. used for the test series is verified. For the external validation, the values ​​of the ratio of theoretical activity and experimental activity   tends to unity.</p> 
540 |a Copyright © Digré Ekozias Béké et al. 
546 |a en 
655 7 |a Research Article  |2 local 
856 4 1 |u https://doi.org/10.17352/ojbb.000009  |z Connect to this object online.