In Vitro and In Silico Studies of the Biological Activities of Some Secondary Metabolites Belonging to Ficus sur Forssk (Moraceae): Towards Optimization of Wighteone Metabolite

Abstract Based on ethnomedicinal and chemotaxonomic records of Ficus plants, Ficus sur Forssk was studied in the search for bioactive compounds. Eleven known compounds including mixture α ‐amyrin acetate and β ‐amyrin acetate ( 1 and 2 ), lupeol ( 3 ), 3 β ‐acetoxy‐olean‐12‐en‐11‐one ( 4 ), lupenyl acetate ( 5 ), taraxastan‐3,20‐diol ( 6 ), 3′‐ (3‐methylbut‐2‐enyl) biochanin A ( 7 ), derrone ( 8 ), quercetin ( 9 ), stigmasterol ( 10 ), and stigmasterol glycoside ( 11 ) were isolated from stem barks of Ficus sur Forssk. Their structures were obtained through analysis of spectroscopic data 1D and 2D NMR), mass spectrometry, and by comparison of these data with the literature. Nine isolated compounds ( 1 – 7 , 10 , 11 ) were tested as the active wighteone metabolite previously isolated from the roots of this plant against the human HepG2 hepatocellular carcinoma cells and a small panel of sensitive microbial strains for structure‐ activity relationship purpose. The compounds didn't show any activity. With the aim of understanding the impact of the structural difference between wighteone metabolite and its analogs, the former were cross‐docked to evaluate their anticancer properties via the apoptosis pathway. Wighteone metabolite proved to be the best ligand confirming its previous bioassay result. Thus, the current study lays the framework for the further optimization of wighteone metabolite regarding its anticancer activity.