title: New Thiazolyl-triazole Schiff Bases: Synthesis and Evaluation of the Anti-Candida Potential.
abstract: In the context of the dangerous phenomenon of fungal resistance to the available therapies, we present here the chemical synthesis of a new series of thiazolyl-triazole Schiff basesB1-B15, which were in vitro assessed for their anti-Candidapotential. CompoundB10was found to be more potent againstCandidaspp. when compared with the reference drugs Fluconazole and Ketoconazole. A docking study of the newly synthesized Schiff bases was performed, and results showed good binding affinity in the active site of co-crystallized Itraconazole-lanosterol 14α-demethylase isolated fromSaccharomyces cerevisiae. An in silico ADMET (absorption, distribution, metabolism, excretion, toxicity) study was done in order to predict some pharmacokinetic and pharmacotoxicological properties. The Schiff bases showed good drug-like properties. The results of in vitro anti-Candidaactivity, a docking study and ADMET prediction revealed that the newly synthesized compounds have potential anti-Candidaactivity and evidenced the most active derivative,B10, which can be further optimized as a lead compound.
authors.affiliation: Department of Pharmaceutical Chemistry, "Iuliu Hațieganu" University of Medicine and Pharmacy, 41 Victor Babeș Street, RO-400012 Cluj-Napoca, Romania. teodora_anca@yahoo.com.
authors.forename: Anca
authors.initials: A
authors.lastname: Stana
authors.affiliation: Department of Pharmaceutical Chemistry, "Iuliu Hațieganu" University of Medicine and Pharmacy, 41 Victor Babeș Street, RO-400012 Cluj-Napoca, Romania. ale.enache@yahoo.de.
authors.forename: Alexandra
authors.initials: A
authors.lastname: Enache
authors.affiliation: Department of Food Science, University of Agricultural Sciences and Veterinary Medicine, 3-5 Mănăștur Street, RO-400372 Cluj-Napoca, Romania. dan.vodnar@usamvcluj.ro.
authors.forename: Dan Cristian
authors.initials: DC
authors.lastname: Vodnar
authors.affiliation: Department of Pharmaceutical Chemistry, "Iuliu Hațieganu" University of Medicine and Pharmacy, 41 Victor Babeș Street, RO-400012 Cluj-Napoca, Romania. cmoldovan@umfcluj.ro.
authors.forename: Cristina
authors.initials: C
authors.lastname: Nastasă
authors.affiliation: Department of Pharmacognosy, "Iuliu Hațieganu" University of Medicine and Pharmacy, 12 Ion Creangă Street, RO-400010 Cluj-Napoca, Romania. dani_67ro@yahoo.com.
authors.forename: Daniela
authors.initials: D
authors.lastname: Benedec
authors.affiliation: Department of Pharmaceutical Chemistry, "Iuliu Hațieganu" University of Medicine and Pharmacy, 41 Victor Babeș Street, RO-400012 Cluj-Napoca, Romania. ionut.ioana@umfcluj.ro.
authors.forename: Ioana
authors.initials: I
authors.lastname: Ionuț
authors.affiliation: Department of Physiology, "Iuliu Hațieganu" University of Medicine and Pharmacy, 1 Clinicilor Street, RO-400006 Cluj-Napoca, Romania. cezar.login@umfcluj.ro.
authors.forename: Cezar
authors.initials: C
authors.lastname: Login
authors.affiliation: Department of Pharmaceutical Chemistry, "Iuliu Hațieganu" University of Medicine and Pharmacy, 41 Victor Babeș Street, RO-400012 Cluj-Napoca, Romania. marc.gabriel@umfcluj.ro.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Marc
authors.affiliation: Department of Pharmaceutical Chemistry, "Iuliu Hațieganu" University of Medicine and Pharmacy, 41 Victor Babeș Street, RO-400012 Cluj-Napoca, Romania. onigao65@yahoo.com.
authors.forename: Ovidiu
authors.initials: O
authors.lastname: Oniga
authors.affiliation: Department of Pharmaceutical Chemistry, "Iuliu Hațieganu" University of Medicine and Pharmacy, 41 Victor Babeș Street, RO-400012 Cluj-Napoca, Romania. brandu32@yahoo.com.
authors.forename: Brîndușa
authors.initials: B
authors.lastname: Tiperciuc
mesh_terms: D000935:Antifungal Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D002175:Candida / Q000187:drug effects* / Q000378:metabolism; D020134:Catalytic Domain; D005656:Fungal Proteins / Q000737:chemistry / Q000378:metabolism; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D012545:Schiff Bases / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D058886:Sterol 14-Demethylase / Q000737:chemistry / Q000378:metabolism*; D014230:Triazoles / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000935:Antifungal Agents; D005656:Fungal Proteins; D012545:Schiff Bases; D014230:Triazoles; D058886:Sterol 14-Demethylase
keywords: ADME; Schiff base; docking; fungicidal activity; triazole