MOLECULAR DOCKING STUDY OF THE ANTIFUNGAL MECHANISM OF SULFUR-CONTAINING MONOTERPENOIDS
Authors:
1.
Kazan Federal University
2.
Kazan State Medical University
3.
Institute of Solution Chemistry of G.A. Krestov of the Russian Academy of Sciences
4.
Institute of Solution Chemistry of G.A. Krestov of the Russian Academy of Sciences
5.
Kazan State Medical University
6.
Kazan State Medical University
Kazanskiy nauchno-issledovatel'skiy institut epidemiologii i mikrobiologii
Kazanskiy nauchno-issledovatel'skiy institut epidemiologii i mikrobiologii
7.
KNITU
8.
Kazan National Research Technological University
9.
KNITU
10.
KNITU; KNRTU
11.
KNITU
12.
Kazan State Medical University
Type:
Article
Pages:
from 125
to 128
Status:
Published
Received:
31.01.2026
Accepted:
31.01.2026
Published:
31.01.2026
Language:
Russian
Keywords:
COMPUTER MODELING, SULFUR-CONTAINING MONOTERPENOIDS, MOLECULAR DOCKING, ANTIFUNGAL ACTIVITY
Abstract:
Understanding the mechanism of action of biologically active molecules is a critically important step in the process of creating new medicines. Along with other methods, molecular docking is widely used in this field, which is a computer simulation that makes it possible to predict and analyze the interaction between the ligand under study and its intended target, the receptor, which provides valuable information for further optimization of the drug structure. As a result of long-term studies of a series of sulfur-containing monoterpenoids, we have found that isobornylthioethanol has a wide range of biological activity, including anti-inflammatory, antiaggregation, anticoagulation, antioxidant and antifungal activity. In addition, synthetic approaches have been developed to obtain this compound in its enantiopure form. However, the mechanism of antifungal action of sulfur-containing monoterpenoids has not yet been studied. Since isobornylthioethanol is also able to suppress the formation of pseudomycelia by Candida albicans fungi, it is assumed that this substance affects a number of proteins, such as Sap1-3, 5, Tec1, Als3 and Plb1, which play an important role in the processes of invasion and regulation of virulence factors. Therefore, we studied the interaction of isobornylthioethanol with the proposed targets by the method of molecular docking. The study included an analysis of the data obtained on binding energies and the determination of the most stable ligand-protein complexes in comparison with the clinical drugs fluconazole and terbinafine. It has been experimentally established that isobornylthioethanol has a predominant affinity for the transcription activator Tec1, which leads to the hypothesis of its potential inhibitory effect on this protein. At the same time, fluconazole and terbinafine exhibit a more pronounced affinity for Sap proteins. This difference in the mechanisms of action highlights the expediency of further research aimed at studying the antimycotic potential and mechanisms of action of sulfur-containing monoterpenoids.
Understanding the mechanism of action of biologically active molecules is a critically important step in the process of creating new medicines. Along with other methods, molecular docking is widely used in this field, which is a computer simulation that makes it possible to predict and analyze the interaction between the ligand under study and its intended target, the receptor, which provides valuable information for further optimization of the drug structure. As a result of long-term studies of a series of sulfur-containing monoterpenoids, we have found that isobornylthioethanol has a wide range of biological activity, including anti-inflammatory, antiaggregation, anticoagulation, antioxidant and antifungal activity. In addition, synthetic approaches have been developed to obtain this compound in its enantiopure form. However, the mechanism of antifungal action of sulfur-containing monoterpenoids has not yet been studied. Since isobornylthioethanol is also able to suppress the formation of pseudomycelia by Candida albicans fungi, it is assumed that this substance affects a number of proteins, such as Sap1-3, 5, Tec1, Als3 and Plb1, which play an important role in the processes of invasion and regulation of virulence factors. Therefore, we studied the interaction of isobornylthioethanol with the proposed targets by the method of molecular docking. The study included an analysis of the data obtained on binding energies and the determination of the most stable ligand-protein complexes in comparison with the clinical drugs fluconazole and terbinafine. It has been experimentally established that isobornylthioethanol has a predominant affinity for the transcription activator Tec1, which leads to the hypothesis of its potential inhibitory effect on this protein. At the same time, fluconazole and terbinafine exhibit a more pronounced affinity for Sap proteins. This difference in the mechanisms of action highlights the expediency of further research aimed at studying the antimycotic potential and mechanisms of action of sulfur-containing monoterpenoids.
Keywords:
COMPUTER MODELING, SULFUR-CONTAINING MONOTERPENOIDS, MOLECULAR DOCKING, ANTIFUNGAL ACTIVITY
COMPUTER MODELING, SULFUR-CONTAINING MONOTERPENOIDS, MOLECULAR DOCKING, ANTIFUNGAL ACTIVITY
