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: | , , |
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| Format: | Book |
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Open Journal of Bioinformatics and Biostatistics - Peertechz Publications,
2021-06-28.
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| Summary: | <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> |
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| DOI: | 10.17352/ojbb.000009 |