Open AccessКОМП’ЮТЕРНЕ ПРОГНОЗУВАННЯ ГОСТРОЇ ТОКСИЧНОСТІ ПОХІДНИХ 5-ФЕНЕТИЛ-4-R-3-ТІО(АМІНО)-1,2,4-ТРІАЗОЛУ ЗАВДЯКИ GUSAR-ONLINE ПРОГНОЗА
Author(s) -
Yuliia Frolova,
Tatyana Ignatova,
А. Г. Каплаушенко
Publication year - 2020
Publication title -
web of scholar/web of scholar
Language(s) - English
Resource type - Journals
eISSN - 2518-1688
pISSN - 2518-167X
DOI - 10.31435/rsglobal_wos/30092020/7185
Subject(s) - thio , toxicity , acute toxicity , chemistry , drug , pharmacology , combinatorial chemistry , stereochemistry , medicine , organic chemistry
An important step in the development of a new drug is the prediction of its toxicity by computer screening using the program GUSAR-online. The purpose of this work is an online prediction of acute toxicity among new derivatives of 5-phenethyl-4-R-3-thio(amino) 1,2,4-triazoles. Computer prediction of acute toxicity of 5-phenethyl-4-R-3-thio(amino)- 1,2,4-triazole derivatives was performed according to the structural formulas of the compounds in the online version of the GUSAR-online program.GUSAR-online prediction for 5-phenethyl-4-R-3-thio(amino)-1,2,4- triazole derivatives was performed during the research. It was found that the average lethal dose of LD50 is from 56.1 to 2396.0 mg / kg. Based on this, all compounds are low-toxic and virtually non-toxic substances.