Медицина/7. Клиническая медицина.

C. pharm. s., R. О. Shcherbyna

Zaporizhya State Medical University, Ukraine

THE PASS-SCREENING OF NEW POSSIBLE TYPES OF BIOLOGICAL ACTIVITY FOR 4-R-3-(MORFOLINOMETYLEN)-4H-1,2,4-TRIAZOLE-5-THIOLS DERIVATIVES

Modern domestic pharmaceutical industry needs to create new highly efficient and low-toxic drugs. Among the large number of synthesized bioactive compounds special place takes nitrogen-containing heterocyclic system, named 1,2,4-triazoles-5-thione and which has an extremely wide range of biological activity. However, it is almost impossible to explore all kinds of synthesized compounds biological activities. That is why it is advisable to use appropriate methods of computer prediction of biological effects in the new drugs development.

The aim of our study was to predict possible spectrum of biological activity by the computer program PASS and establish the patterns of data between the computer prediction and the structure of synthesized substances molecules.

The synthesized compounds are the 1,2,4-triazole tio-derivatives: 4-R-3-(morfolinometylen)-4H-1,2,4-triazole-5-thiols, 2-((4-R-3-(morfolinometylen)-4H-1,2,4-triazole-5-yl)thio) acetic acids, salts of 2-((4-R-3-( morfolinometylen)-4H-1,2,4- triazole-5-yl)thio) acetic acids with inorganic acids (NH4OH, NaOH, KOH) and organic (methylamine, diethylamine, monoethanolamine, diethanolamine, piperidine, morpholine) bases, alkyl-derivatives of 4-R-3-(morfolinometylen)-4H-1,2,4-triazole-5 thiols.

As the program for biological activity computer prediction it was used the system PASS® (Prediction of Activity Spectra for Substances). Chemical structures of compounds were introduced by the computer program ChemBioOffice 2010 (utility ChemBioDraw Ultra 12.0) as a file with the extension .mol and were downloaded to the official website of biological activity spectrum prediction which is located at: http://195.178.207.233/PASS/predict .php.

In carrying out the prediction there were calculated data of the possible activities Pa (Possible activities). These compounds activities which had the index Pa less than 70% by the prediction results were excluded from the study.

As a result of PASS-screening it was revealed that the compounds which were synthesized by us can show hypolipidemic, diuretic and antimicrobial biological effects. Also there were established some patterns of relationship between chemical structure and pharmacological activity for the synthesized compounds.

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