World Journal of
Pharmaceutical and Life Sciences

IN-SILICO MOLECULAR DOCKING AND PHARMACOKINETIC PREDICTION STUDIES OF NOVEL PYRAZOLE LINKED FURAN AND THIOPHENE DERIVATIVES FOR ANTIFUNGAL ACTIVITY

Fahna V., Babu G. and Shiny George*

ABSTRACT

In silico studies were conducted on twenty newly designed pyrazole derivatives as 14- ? demethylase enzyme inhibitors to select the best possible drug candidates based on drug properties and bioactivity score of the compounds. Molecular properties of designed compounds were studied by using Molinspiration. ADMET studies were performed by using pkCSM software. Molecular docking studies were performed on 14- ? demethylase enzyme by using Glide 5.5 extra precision (XP) maestro Schrodinger software. The results of this study give room for designing new antifungal compounds with better inhibitory activity against 14-? demethylase enzyme, a key enzyme in ergosterol biosynthesis. Analogues 8, 18 and 19 were found to have higher docking score and significant binding interaction with the enzyme. Molecular docking explained the possible binding mode of compound 18 in the 14- ? demethylase active site. Our studies indicated that the pyrazole–furan hybrid is a new scaffold of 14- ? demethylase inhibitors.

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