Biological and computational studies of novel scaffolds of gallic acid: insight from density functional theory and molecular docking studies

Abstract In this study, we carried out the isolation of gallic acid from Hippophae rhamnoides plant followed by synthetic modification by using Dicyclohexyl carbodimide (DCC) as a coupling reagent. The synthetic modification involves the amidation of Gallic acid by a one-step protocol, converting gallic acid to its corresponding amide derivatives. The reactions involve a simple one-pot procedure with the formation of a chain of scaffolds of various beneficial amides in good to outstanding yields. The synthesized amides were characterized by several spectroscopic techniques like FTIR, HNMR, and Mass spectrometry. The synthetic derivatives were theoretically studied by Density Functional Theory (DFT) and their biological structural feasibility was studied by docking studies. Moreover, the antibacterial activities of the derivatives were also evaluated, and it is worthwhile to mention that all compounds have shown good antibacterial activity with the highest inhibition zone of 21 mm (A2) against strains of gram-positive and gram-negative bacteria with MIC value of 40 mg/mL. GRAPHICAL ABSTRACT