Synthesis, Characterization, Molecular docking, Molecular simulation, DFT and Anti-Infective Efficacy of Chromen-4-one Derivative

Abstract Acacia nilotica , commonly known as the Nile acacia , is a weedy tropical plant with several medicinally active secondary metabolites. Chromen-4-one derivative, 8-allyl-2-(3-hydroxyphenyl)-4H-chromen-4-one compound, was isolated by methanol extract from the leaves of Acacia nilotica and characterized using various spectral analyses (FTIR, 1 & 2D NMR), as well as by mass spectrometry. Further, two different concentrations of methanol extract (50mg/ml and 100 mg/ml) were screened for its biological activity against fungal and bacterial infection (gram-negative and gram-positive organisms). The results were compared with standard ampicillin and fluconazole. Our results show that ethanol extract from leaves Acacia nilotica possesses significant antibacterial, MIC, and antifungal activities. The isolated compound also showed potent anticancer efficacy against HEpG tumor cell lines. These findings underscore the potential therapeutic benefit of Acacia nilotica extracts for fungal and bacterial infections. Additional DFT studies yield two top-hit compounds via frontier molecular orbitals for structural stability and reactivity analysis. Following the molecular docking and molecular simulation analysis revealed a potential inhibitor for, cancer protein 8I0L receptor. Thus, our study will make a landmark treatment option for infections, not only for fungal and bacterial infections but also can be extended to other infectious diseases.