Romanian Society of Pharmaceutical Sciences
 

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SYNTHESIS AND MOLECULAR DOCKING STUDY OF SOME NEW 1,4-PHENYLENE-BISTHIAZOLES AS FUNGAL LANOSTEROL 14α-DEMETHYLASE INHIBITORS

ANCA-MARIA BORCEA 1*, GABRIEL MARC 1, ADRIAN PÎRNĂU 2, LAURIAN VLASE 1, IOANA IONUŢ 1, BRÎNDUŞA TIPERCIUC 1, OVIDIU ONIGA 1

1.“Iuliu Haţieganu” University of Medicine and Pharmacy, Faculty of Pharmacy, 41 Victor Babeş Street, 400012, Cluj-Napoca, Romania
2.National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donath Street, 400293, Cluj-Napoca, Romania

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The present work reports the synthesis, physico-chemical, spectral characterization and molecular docking study of a novel series of 1,4-phenylene-bisthiazoles. The newly synthesized 1,4-phenylene-bisthiazole derivatives were obtained with good yields through a Hantzsch condensation reaction between the thioamide intermediate and various alfa-haloketones or alfa-haloesters. The proposed structure of the compounds was confirmed by quantitative elemental analysis and spectral data: mass spectrometry and proton nuclear magnetic resonance. A molecular docking study was performed in order to investigate the potential binding affinity of the synthesized compounds towards the fungal lanosterol 14α-demethylase. The results of the molecular docking study showed that these compounds have potential antifungal activity and could be considered for further in vitro biological evaluation.