Design, synthesis, molecular docking and DFT studies on novel melatonin and isatin based azole derivatives.

ABSTRACT: In order to address the pressing demand for newer broad-spectrum antifungal medicines with enhanced activity, computer modelling was utilised to rationally develop newer antifungal azole-based drugs. Based on the drug and active sites of the Lanosterol 14 alpha-Demethylases (LAD) of the prominent fungal pathogen Candida albicans interaction, Novel triazole-linked melatonin and isatin derivatives 7a-d and 8a-d were synthesised using bioisosterism. Besides the experimental synthesis and subsequent characterization, the present study focused on obtaining optimised geometries, frequency calculations, and TD-DFT studies of the synthesised molecules. We also performed molecular docking studies to explore the inhibitory ability of the synthesised compounds against the active sites o

SUBMITTER: Saini KK 

PROVIDER: S-EPMC10500251 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature