In-vitro antibacterial activity, Molecular docking, and MD Simulation Analysis of Phytoconstituents of Nasturtium officinale
DOI:
https://doi.org/10.18006/2024.12(6).838.849Keywords:
Nasturtium officinale, Staphylococcus aureus, Antibacterial activity, TLC fingerprint, Molecular docking, MD SimulationAbstract
Medicinal plants play a significant role in various traditional medicine systems worldwide. Nasturtium officinale W.T. Aiton, commonly known as ‘Halim,’ is a herbaceous perennial often used for its multiple health benefits. It serves as a depurative, diuretic, expectorant, hypoglycemic, hypolipidemic, and odontalgic agent and is utilized in the management of various ailments and disorders. This study aimed to evaluate the antimicrobial efficacy of different solvent extracts of N. officinale against Staphylococcus aureus. The antimicrobial activity was assessed through an in vitro assay using the disk diffusion method. Additionally, the minimum inhibitory concentration (MIC) was determined in comparison with standard reference compounds. Among the extracts tested, the chloroform extract of N. officinale (NOCE) exhibited the most potent inhibitory effect, demonstrating significant antibacterial activity. The high efficacy of the NOCE suggests that it may contain active phytoconstituents capable of targeting bacterial strains. Furthermore, molecular docking studies revealed that the phytoconstituents isorhamnetin, luteolin, and quercetin exhibited strong interactions with bacterial DNA gyrase. The molecular dynamics (MD) simulation of the best-docked compound, isorhamnetin, against bacterial DNA gyrase indicated that all parameters were within acceptable limits, and the compound effectively interacted with the receptor. These findings confirm that N. officinale possesses potential antibacterial activity, which may be attributed to the presence of isorhamnetin.
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