FUW TRENDS IN SCIENCE & TECHNOLOGY JOURNAL
(A Peer Review Journal)
e–ISSN: 2408–5162; p–ISSN: 2048–5170
keywords: Aryl hydrocarbon receptor (AhR), genetic function approximation, QSAR
In order to perform the screening of new potential pollution points and to estimate their impact on the environment, a molecular docking and quantitative structure-activity relationship (QSAR) model of some polychlorinated aromatic compounds was developed for further understanding of the mechanism of toxicity. From molecular docking, hydrogen-bonding, hydrophobic, Van der Waals, Pi-sigma, Amide-Pi stacked, Alkyl, Pi-Alkyl and π − π interactions were observed to be characteristic interactions between compounds and aryl hydrocarbon receptor (AhR). Based on the mechanism of interactions, an optimum 3D-QSAR model with good robustness (R2 = 0.930)and predictability (Rpred 2 = 0.824) was developed by Genetic function approximation (GFA). Additionally, the developed QSAR model indicated that the distribution of charge, the distant intramolecular, molecular size, shape profiles, polarizability and electropological states of compounds were related to the binding affinities to AhR. Hence, the model can be used for the screening of ligands for AhR binding activity.
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