Discovery of a new bioactive Taxifolin α-glycoside from Scorzonera coriacea, antimicrobial activities, cytotoxic effects, and a silico study
TL;DR
Molecular docking studies supported the in vitro biological activity findings by revealing the binding modes of the compounds to the target proteins of M. smegmatis, Candida albicans, and Escherichia coli and by identifying their critical amino acid interactions.
Abstract
In this study, one new compound (1) and eight known compounds (2–9) were identified from the aerial parts of endemic Scorzonera coriacea. The chemical structures of the isolated compounds were elucidated using extensive spectroscopic analyses (1D and 2D NMR, FT-IR, UV, and LC-QTOF-MS). The antimicrobial activities of 1–9 were evaluated against 10 microorganisms. Compounds 3 and 8 exhibited the best activity against Mycobacterium smegmatis at concentration of 35 μg/mL and 25 μg/mL (MIC), respectively. Compound 1 was the most effective against Pseudomonas aeruginosa among the microorganisms tested (MIC 125 μg/mL). The best activity was observed at 25 μg/mL (MIC) for compounds 9 and 5 against yeast fungi. Compounds 1, 3, 4, and 5 exhibited low cytotoxicity toward L929 cells. Molecular docking (MD) studies supported the in vitro biological activity findings by revealing the binding modes of the compounds to the target proteins of M. smegmatis, Candida albicans, and Escherichia coli and by identifying their critical amino acid interactions.