Isolation of antimicrobial ellagic acid from endophytic fungi and their target-specific drug design through computational docking.

In recent decades, there has been a dramatic increase in fundamental microbial disease pervasiveness. The evolution of multi-drug resistant organisms (MDROs) is attributed to the broad usage of commercial antibiotics, which indicates that the previously active antibiotics are now limited in their efficacy. Therefore, this work was designed to examine the antibacterial and antifungal potential of ellagic acid from Xylaria acuta of Millingtonia hortensis L.f. The extraction of the bioactive compound from the extracellular filtrate of the endophytic fungi was performed utilizing the solvent extraction process. The obtained bioactive compound was confirmed as ellagic acid by spectroscopic and chromatographic techniques. The antimicrobial assay was performed using the agar well diffusion method, and the MIC and MBC were performed by the broth microplate dilution technique. The purified compound was characterized as ellagic acid, which showed significant antimicrobial activity against the tested bacterial and fungal pathogens. The MIC of ellagic acid was 62.5 µg/ml against Staphylococcus aureus and Escherichia coli. Further, based on the in silico docking studies, molecular interactions and inhibitory properties of ellagic acid were studied using Autodock Vina. Docking results of ellagic acid predicted the lowest binding free energy against the bacterial target of S. aureus and the fungal target of Cladosporium cladosporioides, to be − 10.3 and − 8.7 kcal/mol, respectively. These results show that ellagic acid is an effective bioactive compound for inhibiting specific bacterial targets and a moderate antifungal agent. Collectively, ellagic acid reported in this study serves as a multi-target bioactive compound and can be used for the development of effective drug with potential health benefits. [ABSTRACT FROM AUTHOR]