In vitro screening, homology modeling and molecular docking studies of some pyrazole and imidazole derivatives

Farid Abrigach 1 Yahya Rokni 1 Abdelilah Takfaoui 2 Mohamed Khoutoul 1 Henri Doucet 2 Abdeslam Asehraou 1 Rachid Touzani 1
1 University Mohammed First, Oujda, Morocco
2 ISCR - Institut des Sciences Chimiques de Rennes
Abstract : A series of synthesized compounds based on pyrazole and imidazole skeletons prepared by palladium catalysts via a one-pot reaction was screened to determine their inhibitory potency against the pathogen fungus Fusarium oxysporum f.sp. albedinis (F.o.a) and four bacteria strains namely Micrococcus luteus, Bacillus subtilis, Staphylococcus aureus and Escherichia coli. The obtained result showed that these compounds exhibit an efficiency antifungal action. Whereas, they showed a very weak antibacterial activity. The structure-activity relationship (SAR) Analysis and lipophilicity study demonstrates the presence of a strong relation between the structure of the ligands and the antifungal activity. On the other hand, a homology modeling and molecular docking study was carried out on the most active compounds against F.o.a fungus, in order to understand and determine the molecular interactions taking place between the ligand and the corresponding receptor of the studied target.
Keywords : Pyrazole Antifungal Homology modeling Imidazole Molecular docking Palladium catalysts
Document type :
Journal articles
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01807885
Contributor : Laurent Jonchère <>
Submitted on : Tuesday, June 5, 2018 - 11:57:27 AM
Last modification on : Wednesday, October 2, 2019 - 1:52:41 PM

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UNIV-RENNES1 | ISCR | UR1-UFR-SPM | ISCR-OMC | INC-CNRS | UNIV-RENNES | INSA-RENNES | INSA-GROUPE

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Farid Abrigach, Yahya Rokni, Abdelilah Takfaoui, Mohamed Khoutoul, Henri Doucet, et al.. In vitro screening, homology modeling and molecular docking studies of some pyrazole and imidazole derivatives. Biomedicine and Pharmacotherapy, Elsevier Masson, 2018, 103, pp.653-661. ⟨10.1016/j.biopha.2018.04.061⟩. ⟨hal-01807885⟩

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