A simple synthesis of α-Costic acid analogue with antibacterial potential, DFT and molecular docking.

Natural products extracted from plants has been recognized as the most efficient starting materials to synthesize new derivatives of medicinal interest. Our research focuses on the isolation and characterization of sesquiterpene derivatives from , as well as their hemisynthesis. To that end, a phytochemical study of leaves was conducted in order to obtain a sesquiterpenoid, α -Costic acid, which will be further transformed to γ -Costic acid with high yield using simple processes. Optimized molecular geometry and vibrational frequencies of both products were computed using the density functional theory. In addition, the antibacterial activity of isolated and hemisynthesized products were analyzed against resistant to β-lactamase 616, , and . The obtained compounds were investigated by in silico biological method to evaluate their potential inhibitory activity against same strains using FtsA, LasR proteins and DNA polymerase III enzyme.