Molecular Properties Prediction, Docking Studies, and Antimicrobial Screening of 1,3,4-Thiadiazole and s-Triazole Derivatives
Agata Siwek, Tomasz Plech, Joanna Stefanska, Pawel Staczek and Aleksandra Strzelczyk
Affiliation: Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodźki 4a, 20-093 Lublin, Poland.
Keywords: Antibacterial action, antifungal action, molecular docking, molecular properties prediction, 1, 3, 4-thiadiazole, striazole.
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.
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