World Journal of
Pharmaceutical and Life Sciences

INSILICO DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL 1, 2, 4- TRIAZOLE DERIVATIVES AS CYP-51 INHIBITORS

Neethu Dasan, Shiny George*, Biju C.R and Babu G.

ABSTRACT

Molecular docking has become an increasingly important tool for drug discovery. It can be used to model the interaction between a small molecule and a protein at the atomic level, which allow us to characterize the behavior of small molecules in the binding site of target proteins as well as to elucidate fundamental biochemical processes. In the present investigation a new series of 1,2,4- triazole derivatives were designed as cytochrome P450 inhibitors based on docking studies and oral bioavailability scores based on Lipinski’s rule evaluation. Insilico molecular docking was carried out using ArgusLab. To identify potential anti-fungal lead compounds among compounds 4a1-4a20, docking calculations were performed into the 3D structure of the catalytic site of CYP 51 enzyme (pdb code: 1EA1). Docking score of the novel compounds showed good fit against CYP 51 while compared with antifungal drug fluconazole.

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