The prediction of the spectrum of biological activity and antimicrobial properties of diaminoazoles

Butina Yu.V.1 , Kudayarova T.V.2, Danilova E.A.2, Islyaikin M.K.2

1. Ivanovo State Medical Academy, Ivanovo, Russia
2. Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
Section: Bioinformatics and Chemoinformatics
DOI: 10.18097/PBMC20196502099      PubMed Id: 30950814
Year: 2019  Volume: 65  Issue: 2  Pages: 99-102
The work is devoted to predicting and studying biological properties of N-substituted analogs of 3,5-diamino-1,2,4-thiadiazole, which, in their turn, include in the composition of many drugs that exhibit a wide range of pharmacological actions. For searching of new alternative drugs with an antibacterial activity, but lacking resistance of microorganism strains to them, a computer screening of 2N-alkyl-substituted 5-amino-3-imino-1,2,4-thiadiazolines previously synthesized by us was carried out. The prediction of the spectrum of biological activity, as well as the determination of the probable toxicity of these compounds, was performed using the freely available computer programs PASS, Anti-Bac-Pred, and GUSAR. The study of the antibacterial activity in vitro against gram-positive (Staphylococcus aureus, Staphylococcus saprophyticus, Staphylococcus epidermidis) and gram-negative (Escherichia coli, Pseudomonas aeruginosae) bacterial strains was performed by the disco-diffusion method. Experimental data roughly correspond to the predictions.
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Keywords: 3,5-diamino-1,2,4-thiadiazole, 2N-alkyl-thiadiazolines, computer prediction, PASS, GUSAR, biological activity

Butina, Yu. V., Kudayarova, T. V., Danilova, E. A., Islyaikin, M. K. (2019). The prediction of the spectrum of biological activity and antimicrobial properties of diaminoazoles. Biomeditsinskaya Khimiya, 65(2), 99-102.
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