Authors:
V. V. VAZHEV, doctor of сhemical sciences, professor,
B. G. MUNARBAEVA, candidate of pedagogical sciences, associate professor,
N. V. VAZHEVA, candidate of pedagogical sciences, associate professor,
M. A. GUBENKO, senior lecturer, master’s degree of chemistry,
E. M. ERGALIYEVA, senior lecturer, master’s degree of chemistry,
Kostanay Social Technical University named after Z. Aldamzhar (27 Koblandy batyr str., 110010, Kazakhstan, Kostanay; e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.),
Kostanay State Pedagogical Institute (118 Tәuelsіzdіk str., 110000, Kazakhstan, Kostanay).
Abstract. The article presents the results of the study of the possibility of predicting the anti-toxoplasma activity of organic compounds of various classes using descriptors generated by the Dragon program and the computer program PROGROC developed by us. It is noted that modern chemotherapy for toxoplasmosis is not completely satisfactory. To expand the range of effective drugs for the treatment of toxoplasmosis, it is necessary to have reliable criteria for the selection of substances that have an antiplasmoid effect. A promising trend in pharmacological research is the QSAR methodology, the use of which allows us to establish a correlation between the structure of a substance and its biological activity. Significant results of studies described in the literature were achieved with the use of a small number of homogeneous compounds. This study presents the possibility of predicting the anti-toxoplasma properties of volumetric samples of compounds of different classes. In total, 667 descriptors with nonzero values for all connections were involved. Several models of lgIC50 were constructed for various divisions of a set of 340 different organic compounds for control and training sets with the following statistical indices: R = 0.9625–0.9755 and s = 0.25–0.34. When predicting a property in the leave-one-out mode (sliding mode control), the following indicators were achieved: R = 0,9309 and s = 0.41.
Keywords: toxoplasmosis, drugs, half-maximal inhibitory concentration IC50, QSAR, organic substances, anti-toxoplasma activity, descriptors, Dragon, correlation, PROGROC.
