%0 Journal Article %T In vitro screening, homology modeling and molecular docking studies of some pyrazole and imidazole derivatives %+ Université Mohammed Premier [Oujda] %+ Institut des Sciences Chimiques de Rennes (ISCR) %A Abrigach, Farid %A Rokni, Yahya %A Takfaoui, Abdelilah %A Khoutoul, Mohamed %A Doucet, Henri %A Asehraou, Abdeslam %A Touzani, Rachid %< avec comité de lecture %@ 0753-3322 %J Biomedicine and Pharmacotherapy %I Elsevier %V 103 %P 653-661 %8 2018 %D 2018 %R 10.1016/j.biopha.2018.04.061 %M 29679907 %K Antifungal %K Homology modeling %K Imidazole %K Molecular docking %K Palladium catalysts %K Pyrazole %Z Chemical SciencesJournal articles %X 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. %G English %L hal-01807885 %U https://univ-rennes.hal.science/hal-01807885 %~ UNIV-RENNES1 %~ CNRS %~ INSA-RENNES %~ ENSC-RENNES %~ ISCR %~ SCR_OMC2012 %~ ISCR-OMC %~ STATS-UR1 %~ UR1-SPM %~ INC-CNRS %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ TEST-UR-CSS %~ UNIV-RENNES %~ INSA-GROUPE %~ TEST-HALCNRS %~ UR1-MMS %~ TEST2-HALCNRS