In Silico Studies on Biaryloxytriazoles as Antifungal Agents

Maryam Iman, Yassamin brahimiNassimi, Asghar Davood


Biaryloxy-substituted triazoles have been recognized as lanosterol 14α- demethylase inhibitor. In this research a group of newly synthesized biaryoxytriazoles with CYP51 inhibitor activities that possessing a variety of substituents at the different positions of the phenyl ring, were subjected to docking modeling and Quantitative Structure-Activity Relationship (QSAR) analysis.

All the desired substituted triazoles were built using Hyper Chem. The conformational studies and optimization were performed through MM+ and PM3 methods. Docking studies were performed using Autodock4.2. QSAR studies were done using SPSS and Matlab softwares.

The developed QSAR model indicates that the importance of RDF040m, nRNHR, Mor24u, H052 and Mor11p indices on antifungal activity. The sums of the RDF040m, Mor24u and nRNHR were identified as the most significant descriptors.

The docking results revealed that all of the compounds can interact with the 14α-demethylasemainly byazole-heme coordination.

The obtained QSAR equation can be used to design and estimate the lanosterol 14α-demethylase inhibitory activity of new derivatives of this series of compounds.


Key words: Triazoles, Antifungal, Molecular modeling, Lanosterol 14 α-demethylase, Docking, QSAR.

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