ALGORITHM FOR GOAL-ORIENTED SYNTHESIS OF BIOLOGICALLY ACTIVE SUBSTANCES, MERCAPTOTRIAZOLE DERIVATIVES

Download full text PDF
DOI: https://doi.org/None
Issue: 
2
Year: 
2015

N.B. Saidov (1), PhD; Professor V.A. Georgiyants (2), PhD 1 -Tajik National University; 17, Rudaki Pr., Dushanbe 734035, Republic of Tajikistan 2 -National University of Pharmacy; 53, Pushkinskaya St., Kharkov 610002, Ukraine

An algorithm was proposed for the goal-oriented synthesis of biologically active substances of different pharmacological groups. The algorithm was tested using 3-mercapto-1,2,4-triazole derivatives. The pharmacological activity of this group of compounds is being intensively investigated now; some of them have been already used as medications. The application of the algorithm could select 30 synthetically promising compounds in a sample of 700 substances and subsequently obtain 4 substances that were candidates for drugs with varying activities. The use of the abovementioned algorithm in the practice of modern pharmaceutical chemistry will be able to considerably save material and manpower resources.
Keywords: 
1
2
4-triazole
derivatives
goal-oriented synthesis
virtual screening
pharmacological activity
References: 
  1. Golender V.E., Rozenblit A.B. Vychislitel`nye metody konstruirovaniya lekarstv. Riga, Zinantne; 1978: 232. [Golender V.E., Rozenblit A.B. Computational drug design methods. Riga, Zinantne; 1978: 232 (in Russian)].
  2. Kompendium 2013. K.: Morion, 2013. Rezhim dostupa http://compendium.com.ua/use_introduction [Compendium 2013. Kiev, Morion; 2013. Access mode http://compendium.com.ua/use_introduction (in Russian)].
  3. Dundar Y., Akir B.C., Kupel E. et al. Synthesis of Some New 1-Acylthiosemicarbazides and 1,2,4-Triazol-5-Thiones, and Their Analgesic and Anti-Inflammatory Activities. Turk. J. Chem., 2007; 31: 301–313.
  4. Prasad D., Kumar A., Shukla P.K., Nath M. Design, synthesis and antimicrobial evaluation of novel 2-aryl-thiazolidin-4-one derivatives. Org. Med. Chem. Lett., 2011; Access mode: http://www.orgmedchemlett.com/content/1/1/4
  5. Alkan M., Yeksek H., Gorsoy C., Calapoğlu M. Synthesis acidity and antioxidant properties of some novel 3,4-disubstituted-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives. Molecules, 2008; 13: 107–121.
  6. Fil`c O.A. Poroykov V.V. Konstruirovanie molekul s zadannymi svoystvami s ispol`zovaniem bibliotek strukturnyh fragmentov. Uspehi himii, 2012; 81. (2): 158–174. [Feltz O.A., Poroikov V.V. Designing molecules with desired properties using structural snippets libraries. Progress of chemistry, 2012; 81. (2): 158–174. (in Russian)