Mikrobiol. Z. 2020; 82(1):51-61.
doi: https://doi.org/10.15407/microbiolj82.01.051

Prediction of Biological Activity of Triazoles Derivatives

K. Naumenko, A. Golovan, S. Zagorodnya

Zabolotny Institute of Microbiology and Virology, NAS of Ukraine
154 Akad. Zabolotny Str., Kyiv, 03143, Ukraine

In silico forecasting methods are widely used to solve the current issues of pharmacology, which allow to establish new functional and structural relationships of virus metabolism and cells, to conduct preliminary screening of compounds for their biological activity. These methods play a key role in the discovery and development of new biologically active compounds and have both scientific and practical importance. At present, Herpesviridae have an important place in human infectious pathology but are poorly controlled. Therefore, new effective drugs screening is an urgent and important problem. Aim. The aim of the study was to conduct a prediction of antiviral and antitumor biological action of 1,2,3-triazoles derivatives containing fluorine atoms. Methods. The PASS (Prediction of Activity Spectra for Substances) program was used to predict biological effects of the studied compounds. The inhibitory effect of the compounds on the cell culture was determined using the MTT method. Results. It was established that perfluoropropyl-1,2,3-triazole, trifluoromethyl-1,2,3-triazole, and difluoromethyl-1,2,3-triazole may have antiviral effect with likelihood indicators of activity from 0.216 to 0.339. Correlation analysis of the potential antitumor effect for the compound of fluorinated 1,2,3-triazoles with different radicals was performed. The probability of antineoplastic action presence is slightly higher and ranged from 0.218 to 0.571. Correlation of results was found for compound G18 (2-(β-D-ribofuranosyl)-4-tosyl-5-(trifluoromethyl)-2H-1,2,3-triazole) in silico and in vitro with respect to the antitumor effect on cell B-human lymphoma. It should be noted that the ability to inhibit the enzymes of nucleic acid synthesis and activate proteins involved in the apoptotic cascades is predicted for many compounds. Conclusion. Potential biological action for novel synthesized fluorine-containing derivatives based on 1,2,3-triazole was predicted using the PASS program. Compounds are believed to be capable to realize high antiviral and antineoplastic properties. The data obtained indicate the feasibility of further in vitro research of triazole derivatives with the prospect of creating drugs on their basis.

Keywords: antiviral activity, structure-activity relationship, nucleoside analogs, triazoles.

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