Design, in silico molecular docking studies, synthesis, spectral characterization and in vitro antifungal evaluation of 1-(4-(1H-tetrazole-1-yl) phenyl)-3-arylprop-2-en-1-ones

S; hirakasu Vembu; Pavadai Parasuraman; Mannathusamy Gopalakrishnan

Abstract

Design, in silico molecular docking studies, synthesis, spectral characterization and in vitro antifungal evaluation of 1-(4-(1H-tetrazole-1-yl) phenyl)-3-arylprop-2-en-1-ones

Author(s): Sandhirakasu Vembu, Pavadai Parasuraman, Mannathusamy Gopalakrishnan

A new series of 1-(4-(1H-tetrazole-1-yl)phenyl)-3-arylprop-2-en-1-ones (6a-j) (Chalcones), were synthesized by Claisen Schmidt condensation and characterised by their melting point, elemental analysis, FT-IR, MS, 1H, and 13C NMR spectral data. This set of synthesised compounds has been evaluated for in vitro antifungal activity. Results of preliminary biological tests showed that most of title compounds exhibited activity against the five common pathogenic fungi. Compound 6i showed best antifungal activity with broad antifungal spectrum and proved to be more active against C. albicans, A. niger and A. fumigalis. Compounds 6e and 6g also had high activities. In an attempt to understand the ligand–protein interactions in terms of the binding affinity, docking studies were performed using Schrodinger GLIDE for the synthesized compounds. It was observed that the binding affinities calculated were in agreement with the MIC values.

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