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Combining in vitro, in vivo and in silico approaches to evaluate nutraceutical potentials and chemical fingerprints of Moltkia aurea and Moltkia coerulea

Gokhan Zengin, Ramazan Ceylan, Jelena Katanić, Adriano Mollica, Abdurrahman Aktumsek, Tatjana Boroja, Sanja Matić, Vladimir Mihailović, Snežana Stanić, Zaahira Aumeeruddy-Elalfi, Mustafa Abdullah Yilmaz, Mohamad Fawzi Mahomoodally
Food and chemical toxicology 2017 v.107 pp. 540-553
DNA damage, Drosophila melanogaster, acetylcholinesterase, alpha-amylase, alpha-glucosidase, antimicrobial properties, antioxidant activity, antioxidants, bioactive compounds, cholinesterase, diabetes, functional foods, hesperidin, liquid chromatography, malic acid, metabolites, mutagens, phytopharmaceuticals, protocatechuic acid, rosmarinic acid, rutin, tandem mass spectrometry, toxicology
Methanolic extracts of Moltkia aurea Boiss. (MA) and Moltkia coerulea (Willd.) Lehm. (MC) were investigated for their antioxidant capacity and enzymatic inhibitory potential against acetylcholinesterase, butyrylcholinesterase, α-amylase, α-glucosidase, and tyrosinase in vitro. MA and MC were also explored for their antimicrobial effect, as well as for their possible genotoxic/antigenotoxic potential on Drosophila melanogaster in vivo. The total bioactive components (phenolic (TPC) and flavonoid contents (TFC)) were determined and liquid chromatography-tandem mass spectrometry (LC-MS/MS) metabolite profiling of MA and MC appraised. The plausible docking poses of bioactive compounds to key enzymes were further studied using molecular modelling approach. MA proved to be a better antioxidant with higher TPC and TFC compared to MC. Protocatechuic acid, rutin, hesperidin and malic acid were the most abundant in these extracts. Both MA and MC exhibited antigenotoxic potential with a %R in DNA damage of 60.90 and 53.14% respectively. The docking studies revealed that rutin, hesperidin, and rosmarinic acid have the best scores for all the enzymes tested. MA and MC were found to be rich in phytochemicals with potent antioxidant, antimicrobial, and antigenotoxic activities that can be further studied for the management of neurodegenerative complications, diabetes, and hyperpigmentation.