TOXICITY AND PHARMACOKINETIC CHARACTERISTICS OF SUBSTITUTED 6H-1,3,4-THIADIAZINES

DOI: 10.22138/2500-0918-2024-21-2-127-138

I.A. Shadrin, L.P. Sidorova, T.A. Tseitler, N.N. Mochul,skaya, V.V. Emelianov

Ural Federal University named after the first President of Russia B.N. Yeltsin, Yekaterinburg, Russian Federation

Abstract. Aim: using in silico forecasting methods, to identify compounds with potential immunotropic activity, optimal pharmacokinetic and toxicometric characteristics in the series of 6Н-1,3,4-thiadiazines, differing in the nature of substituents in positions 2 and 5 of the thiadiazine cycle. Materials and methods: the structures of 25 substituted 6Н-1,3,4-thiadiazines were studied using computer prediction services that are publicly available. Immunotropic activity, pharmacokinetic characteristics and indicators of acute toxicity were predicted for the compounds under consideration. Results: The dependence of the predicted immunotropic activity and pharmacokinetic characteristics, as well as the acute toxicity of the studied 6Н-1,3,4-thiadiazines on substituents at positions 2 and 5 and the physico-chemical properties of the compounds was shown. Conclusions: the combination of predicted biological activity and low acute toxicity makes it possible to consider 2,5-substituted 6Н-1,3,4-thiadiazines promising

Keywords: in silico, 6Н-1,3,4-thiadiazines, immunotropic activity, anti-inflammatory activity, acute toxicity

There is no conflict of interest.

Contact details of the corresponding author:

Ilya A. Shadrin

i.a.shadrin@urfu.ru

Received 14.03.2024

For citation:

Shadrin I.A., Sidorova L.P., Tseitler T.A., Mochulskaya N.N., Emelianov V.V. In silico prediction of immunotropic activity, acute toxicity and pharmacokinetic characteristics of substituted 6H-1,3,4-thiadiazines. [Online] Vestn. Ural. Med. Akad. Nauki. = Journal of Ural Medical Academic Science. 2024, Vol. 21, no. 2, pp. 127–138. DOI: 10.22138/2500-0918-2024-21-2-127-138 (In Russ)

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Authors

Ilya A. Shadrin

Assistant, i.a.shadrin@urfu.ru

Larisa P. Sidorova

Candidate of Chemical Sciences, Associate Professor, l.p.sidorova@urfu.ru

Tatyana A. Zeitler

Candidate of Chemical Sciences, t.a.tceytler@urfu.ru

Natalia N. Mochulskaya

Candidate of Chemical Sciences, Associate Professor, n.n.mochulskaia@urfu.ru

Victor V. Emelyanov

Candidate of Medical Sciences, Associate Professor, v.v.emelianov@urfu.ru

Ural Federal University named after the first President of Russia B.N. Yeltsin

Yekaterinburg, Russian Federation