Liquid Chromatography-Tandem Mass Spectrometry Analysis of Three Endemic Plants in Brassicaceae Family: An Integrative Analysis With In Vitro and In Silico Study to Assess Biological Potential

Abstract

In the present study, the healthful biological activity of three Thlaspi species in the Brassicaceae family was investigated to determine their phytochemical contents, antimicrobial, antioxidant, antiproliferative, wound healing, and enzyme inhibitory potencies. All in vitro assays were compared to their corresponding reference substances. The quantitative metabolites analysis distinctly identified 20 metabolites, and protocatechuic acid was the most abundant (13.868 mg/g) compound in the T. densiflorum. The endemic plants exhibited enzyme-inhibitory abilities depending on the targets and extract concentration, and the best value was found in the alpha-glucosidase assay, as T. elegans extract had a promising inhibitory effect (0.075 +/- 0.00 mg/mL) compared to the reference compound acarbose. The 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)center dot+ scavenging activity of T. elegans and T. densiflorum was better than that of BHT, BHA, and Trolox. T. elegans extract showed good antibacterial activity, like ampicillin, for the three microorganisms. T. densiflorum and T. rosulare extracts demonstrated high cytotoxicity at low concentrations in HeLa cervical cancer cell lines, while showing less cytotoxicity activity in healthy cells. The molecular docking studies showed that major metabolites in the Thlaspi extracts had low binding scores for target enzymes. Overall, the results indicated that the endemic plants might represent a good source of natural bioactive compounds with antioxidant, antibacterial, antiproliferative, and alpha-glucosidase inhibitory abilities.