Targeting Gram-positive Bacterial Resistance: An In Silico Study of Phytochemicals from Lepidium draba.

Introduction: The increasing incidence of drug-resistant Gram-positive bacteria highlights the urgent need to discover novel phytochemicals from medicinal plants. Pathogenic Gram-positive bacteria, like Staphylococcus aureus, are responsible for various infections, including Staphylococcal infections, which pose significant challenges due to their decreased sensitivity to antibiotics. In the last twenty years, the U.S. Food and Drug Administration (FDA) has approved nine new antibiotics that are effective against Gram-positive bacteria. However, certain antibiotics, including Nitrofurantoin, exhibit reduced efficacy against more resistant strains, such as Staphylococcus saprophyticus. Plant-derived compounds offer a promising alternative, with potential novel mechanisms of action against pathogenic Gram-positive bacteria. This study investigates the antibacterial potential of phytochemicals derived from the desert medicinal plant Lepidium draba (commonly known as hoary cress or whitetop), targeting Gram-positive bacterial resistance. Materials and Methods: Through an in silico approach, we performed ADMET profiling and molecular interaction studies to screen 24 phytochemical compounds for druglikeness and their binding affinities with two key target proteins: peptidoglycan hexamuropeptide (PDB ID: 2MTZ) and lipoteichoic acid synthase LtaS (PDB ID: 4UOR), which are involved in Gram-positive bacterial cell wall synthesis. Result: The results revealed that most of the compounds exhibited strong binding interactions with the target proteins, indicating significant potential as antibacterial agents. These docking scores suggest that Lepidium draba derived compounds may offer an effective alternative to conventional antibiotics in combating drug-resistant Gram-positive bacteria. Discussion: The use of computational tools is a novel approach in pharmaceutical research that helps study the relationship between bioactive phytochemical compounds and target proteins. Conclusion: This research paper discovered that the phytochemical compounds derived from L. draba show potential as therapeutic agents in antibacterial activity.