Monitoring the properties of 1, 2, 4-triazole derivatives for the development of original antimicrobial drugs

Abstract

Aim. A comprehensive study on the antimicrobial properties of new 1,2,4-triazole derivatives using the tools of in silico and in vitro studies. Materials and methods. Computer search techniques were used to find a compound with a strong antibacterial activity; in silico molecular docking (receptors for classA (PDB id: 1n9b) and classA SHV-1 (PDB id: 2zd8) beta-lactamase) and in vitro studies on 16 types of microorganisms. Then, the in silico analyzed compounds were tested in vitro for antimicrobial activity. After preparing solutions of different concentrations, the culture growth was measured on a zonal scale for detecting sizes of microbial growth inhibition zones after 24 hours (Antibiotic Zone Scale-C, model RW297, India) and a TpsDig2 software (2016, F. James Rohlf). Statistical analysis of the study results was carried out using the Statistica 13 software (StatSoft Inc., USA). Results. From the results of molecular docking, a strong binding affinity to classAenzymes has been found in compounds 2, 7, so they could be effective in the treatment of infection caused by K. pneumoniae. The ascending order of the predicted binding affinity through the calculated score for TEM and SHV enzymes was as follows: compound 4 < compound 3 < compound 1 < compound 7 < compound 2. According to our results, the studied chemical compounds 1-4, 7 inhibited the growth of many microbial species of the Enterobacteriaceae, Morganellaceae, Pseudomonadaceae, Enterococcaceae, Staphylococcaceae and Bacillaceae families. Conclusions. For the first time, studies on the complex inhibitory effect of chemical compounds 1-4, 7 were conducted using 16 bacterial strains. Evident antibacterial effects of the studied compounds have been established: compound 1 against 13, compound 2 - 9, compound 3 - 10, compound 4 - 7, compound 7 - 10 out of 16 tested polyresistant bacterial strains.