Open Journal of Bioinformatics and Biostatistics

    Abstract

    Open Access Research Article Article ID: OJBB-5-109

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

    Digré Ekozias Béké, Mawa Koné* and Fatogoma Diarrasouba

    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.

    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-).

    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.

    Keywords:

    Published on: Jun 28, 2021 Pages: 1-7

    Full Text PDF Full Text HTML DOI: 10.17352/ojbb.000009
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