QSAR-prediction of growth inhibitors of Trichophyton mentagrophytes

V. V. Vazhev¹, B. G. Munarbaeva¹ , M. A. Gubenko² , E. M. Yergalieva²

¹ Kostanay Socio-Technical University named after Z. Aldamzhar, Kostanay, Kazakhstan

² Akhmet Baitursynuly Kostanay Regional University, Kostanay, Kazakhstan

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Volume 26 No. 8

Date of paper submission: 21.03.2025, date of review: 09.02.2026, date of acceptance: 25.05.2026. 

Published: 08/31/2026

Abstract. In order to reduce economic costs in the development of drugs and identify mechanisms of their action, in silico methods of computer modeling and prediction of biological activity of chemical compounds are increasingly used. The purpose of the study is to determine the possibility of computer prediction of fungicidal activity of a large array of organic compounds of different classes based on the QSAR methodology using Dragon 7 descriptors. Methods. The methodological basis of the study was a combination of chemoinformatics and molecular modeling methods, computer chemistry, and factor analysis. We used 1568 descriptors determined using the Dragon 7 software with a mutual correlation coefficient of no more than 0.99. Correlations between descriptors of the molecular structure and parameters of fungicidal activity were established in the course of constructing QSAR models. The minimum concentration of the drug that inhibits visible growth of the pathogen in logarithmic form pMIC = –lgMIC was used as an indicator of fungicidal activity. The predictive capabilities of the models and the quality of predicting the fungicidal activity are characterized by the R2 coefficient between the calculated and experimental values of the pMIC parameter and the root-mean-square error RMSE. For a more accurate assessment of the predictive power of the model, a cross-validation was performed using the leave-one-out (LOO) procedure and calculation of the correlation coefficient Q2 . Scientific novelty. For the first time, a large-scale prediction of the antifungal activity of a large, structurally heterogeneous set of 1113 organic compounds against the pathogenic fungus Trichophyton mentagrophytes was performed. Results. A series of fungicidal activity models with a high proportion of control samples of 46–49.99 % of the total set were obtained. The samples have similar statistical characteristics, R2 in the range from 0.896 to 0.909, RMSE from 0.23 to 0.27. The prediction in the cross-validation mode also showed high statistical characteristics (R2 = 0.857, RMSE = 0.28), which creates the possibility of its use for screening and repurposing of drugs.

Keywords: QSAR, fungicidal activity, minimum inhibitory concentration MIC, Trichophyton mentagrophytes, descriptors, Dragon

For citation: Vazhev V. V., Munarbaeva B. G., Gubenko M. A., Yergalieva E. M. QSAR-prediction of growth inhibitors of Trichophyton mentagrophytes. Agrarian Bulletin of the Urals. 2026; 26 (08): 1388‒1398. 1 https://doi.org/10.32417/1997-4868-2026-26-08-1388-1398 (In Russ.)  

 

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