title: Molecular properties prediction, docking studies, and antimicrobial screening of 1,3,4-thiadiazole and s-triazole derivatives.
abstract: A series of 1,3,4-thiadiazoles and s-triazoles were subjected to Molinspiration, ALOGPS 2.1, and Osiris programs to predict their molecular properties that are important for drug candidates. Subsequently, all of them were docked into the active sites of enzymes namely glucosamine-6-phosphate synthase (GlcN-6-P), VIM-2 metallo-β- lactamase (VIM-2), chitinase A1 (ChiA1), and sterol 14 alpha-demethylase (CYP51) that were considered in antimicrobial studies of thiadiazole and s-triazole derivatives. Since all compounds fulfilled the criteria for good membrane permeability, oral bioavailability, low toxicity and the potential inhibitory activities towards VIM-2, ChiA1, and CYP51, most of them were synthesized and their antimicrobial activity has been tested.
authors.forename: Agata
authors.initials: A
authors.lastname: Siwek
authors.forename: Tomasz
authors.initials: T
authors.lastname: Plech
authors.forename: Joanna
authors.initials: J
authors.lastname: Stefańska
authors.forename: Pawel
authors.initials: P
authors.lastname: Stączek
authors.affiliation: Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodźki 4a, 20-093 Lublin, Poland. agata.siwek@am.lublin.pl.
authors.forename: Aleksandra
authors.initials: A
authors.lastname: Strzelczyk
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis* / Q000378:metabolism / Q000494:pharmacology*; D001682:Biological Availability; D002463:Cell Membrane Permeability; D002688:Chitinases / Q000037:antagonists & inhibitors; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D058886:Sterol 14-Demethylase / Q000737:chemistry / Q000378:metabolism; D013830:Thiadiazoles / Q000138:chemical synthesis* / Q000378:metabolism / Q000494:pharmacology*; D014230:Triazoles / Q000138:chemical synthesis* / Q000378:metabolism / Q000494:pharmacology*; D001618:beta-Lactamases / Q000187:drug effects / Q000378:metabolism
chemical_list: D000890:Anti-Infective Agents; D013830:Thiadiazoles; D014230:Triazoles; C058949:1,3,4-thiadiazole; D058886:Sterol 14-Demethylase; D002688:Chitinases; C425108:beta-lactamase bla(vim-2); D001618:beta-Lactamases