Current Computer Aided-Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Molecular Properties Prediction, Docking Studies, and Antimicrobial Screening of 1,3,4-Thiadiazole and s-Triazole Derivatives

Author(s): 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.


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.

Keywords: Antibacterial action, antifungal action, molecular docking, molecular properties prediction, 1, 3, 4-thiadiazole, striazole.

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Article Details

Page: [3 - 14]
Pages: 12
DOI: 10.2174/15734099113096660033