title: Biological evaluation and molecular docking of some chromenyl-derivatives as potential antimicrobial agents.
abstract: Various thiosemicarbazones (TSCs) and their heterocyclic thiadiazolines (TDZ) possess important biological effects. In addition, chromenyl derivatives exhibit a wide range of pharmacological activities. Based on these findings and as a continuation of our research on nitrogen and sulfur containing compounds, we investigated a series of previously reported chromenyl-TSCs (1a-j) and chromenyl-TDZs (2a-j) for their in vitro antimicrobial activities against two bacterial and four fungal strains. MIC and MBC/MFC (µg/mL) values of these compounds were evaluated and compared to those of Spectinomycin, Moxifloxacin and Fluconazole, used as reference drugs. For a better understanding of the drug-receptor interactions, all the compounds were further subjected to molecular docking against four targets that were chosen based on the specific mechanism of action of the reference drugs used in the antimicrobial screening. All compounds tested showed equal or higher antibacterial/antifungal activities relative to the used reference drugs. In silico studies (molecular docking) revealed that all the investigated compounds showed good binding energies towards four receptor protein targets and supported their antimicrobial properties.
authors.affiliation: Pharmaceutical Chemistry Department, IuliuHaţieganuUniversity of Medicine and Pharmacy, 41 Victor Babeş Street, Cluj-Napoca, Romania.
authors.forename: Ioana
authors.initials: I
authors.lastname: Ionuţ
authors.affiliation: Department of Food Science, University of Agricultural Sciences and Veterinary Medicine, 3-5 Manăştur Street, Cluj-Napoca, Romania.
authors.forename: Dan Cristian
authors.initials: DC
authors.lastname: Vodnar
authors.forename: Ilioara
authors.initials: I
authors.lastname: Oniga
authors.affiliation: Pharmaceutical Chemistry Department, IuliuHaţieganuUniversity of Medicine and Pharmacy, 41 Victor Babeş Street, Cluj-Napoca, Romania.
authors.forename: Ovidiu
authors.initials: O
authors.lastname: Oniga
authors.affiliation: Pharmaceutical Chemistry Department, IuliuHaţieganuUniversity of Medicine and Pharmacy, 41 Victor Babeş Street, Cluj-Napoca, Romania.
authors.forename: Brînduşa
authors.initials: B
authors.lastname: Tiperciuc
authors.affiliation: Research and Development Department, National Institute for Research and Development for Cryogenic and Isotopic Technologies, 4thUzinei Street, RâmnicuVâlcea, Romania / University of Bucharest, Faculty of Physics, 3Nano-SAE Research Centre, PO Box MG-38, Bucharest-Măgurele, Romania / Biotech Corp SRL, 4thUzinei Street, Office C52, RâmnicuVâlcea, Romania.
authors.forename: Radu
authors.initials: R
authors.lastname: Tamaian
mesh_terms: D000900:Anti-Bacterial Agents / Q000494:pharmacology; D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology*; D000935:Antifungal Agents / Q000494:pharmacology; D001419:Bacteria / Q000187:drug effects; D001578:Benzopyrans / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D005658:Fungi / Q000187:drug effects; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D012313:RNA / Q000187:drug effects / Q000378:metabolism; D011955:Receptors, Drug / Q000737:chemistry / Q000187:drug effects; D013329:Structure-Activity Relationship; D013844:Thiazoles / Q000737:chemistry / Q000494:pharmacology; D013882:Thiosemicarbazones / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000900:Anti-Bacterial Agents; D000890:Anti-Infective Agents; D000935:Antifungal Agents; D001578:Benzopyrans; D011955:Receptors, Drug; D013844:Thiazoles; D013882:Thiosemicarbazones; D012313:RNA