Multi-analytical and biological insights into Malcolmia grandiflora Kuntze

The examination of natural resources represents a promising avenue for discovering bioactive natural products. The genus Malcolmia (Brassicaceae) has received minimal phytochemical investigation, despite the recognized pharmacological potential of Brassicaceae members. Herein, Malcolmia grandiflora Kuntze was investigated through phytochemical and biological examination of its n-hexane and defatted extracts utilizing GC-MS, LC-HRMS, and in vitro assays. The n-hexane extract exhibited potent cytotoxicity against colorectal and breast cancer cell lines, whereas the defatted extract displayed selective COX-2 inhibition. Evaluation of the antioxidant efficacy revealed moderate activity of the defatted extract outperforming that of the n-hexane extract in the ABTS and FRAP assays, while both extracts displayed weak activity in the DPPH assay. GC-MS analysis revealed 20 metabolites, mainly fatty acid derivatives, esters, and long-chain alcohols. LC-HRMS analysis unveiled diversified metabolic content dominated by flavonoids, sesquiterpenoids, and isothiocyanates. Molecular docking indicated moderate binding affinities of the n-hexane metabolites, the disparity noted between the n-hexane extract's cytotoxicity results and its metabolites' moderate binding affinities suggests the involvement of distinct mechanisms of action. In contrast, docking results underscore flavonoids as promising Cyclin dependent kinases (CDKs) targeted anticancer leads.