Синтез, комп’ютерне прогнозування біологічної активності та гострої токсичності 1-Ar-4-R-[1,2,4]триазоло[4,3-a]хіназолін-5(4н)-онів

• Дата: 2015
• Автори: Danylchenko, S. Yu., Drushlyak, O. G., Kovalenko, S. M.
• Формат: Стаття
• Мова: English
• Опубліковано: National University of Pharmacy 2015
• Теми: комп’ютерне прогнозування; біологічна активність; гостра токсичність; синтез; 2-гідразинохіназолін-4(3Н)-они; [1; 2; 4]триазоло-[4; 3-a]хіназолін-5(4Н)-они; УДК 547; 792; 547; 856
• Онлайн доступ: https://ophcj.nuph.edu.ua/article/view/ophcj.15.853
• Назва журналу: Journal of Organic and Pharmaceutical Chemistry

Using the PASS programme computer prediction of the biological activity of 1-Ar-4-R-[1,2,4]triazolo[4,3-a] quinazolin-5(4H)-ones has been performed; it has allowed to identify the types of the biological activity of the compounds studied and sort out the most promising compounds 5{1-20} with the potential anti-asthmatic and anti-allergic activity. Prediction of the acute toxicity of 1-Ar-4-R-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-ones 5{1-20} has been carried out by the GUSAR software, which allows to refer them to slightly toxic (toxicity class 4) or practically nontoxic (toxicity class 5) substances. The synthesis of the most promising compounds 5{1-20} studied іn silico for the biological activity and the acute toxicity has been conducted by interaction of the corresponding 2-hydrazinoquinazolin-4(3H)-ones 1{1-5} with imidazolides 3{1, 2} of aromatic acids 2{1, 2}, or with aromatic aldehydes 4{1, 2} followed by oxidation in the presence of FeCl3. The structure of the compounds 5{1-20}synthesized has been proven by the data of the elemental analysis and 1H NMR spectroscopy. The compounds obtained are promising objects for further investigations as slightly toxic or nontoxic substances with the potential anti-asthmatic and anti-allergic activity.