Discovery of Bioactive Compounds From Medicinal Plants: Insights Into Wrightia Tinctoria as a Potential Antistaphylococcal Agent Targeting

Abstract Staphylococcus aureus,a prominent pathogen demonstrate robust survival capabilities both within and outside host cells.The alarming rise of antibiotic resistance strains poses substantial challenge in modern medicine.Bioactive compounds from medicinal plants could be an effective alternative due to their presence of diverse secondary metabolites. The present study aim to conduct insilico docking and dynamic simulations to identifypromising bioactive compound from medicinal plants against virulence protein Clumping factor A of Staphylococcus aureus through bioinformatic approach. Initial ADME screening of phytocompounds from the plants Breynia retusa, Hemigraphis alternata, Imperata cylindrica, Oldenlandia corymbosa, Sida rhombifolia, Scoparia dulcis, Tephrosia purpurea and Wrightia tinctoria R were conducted to comprehend their pharmacokinetic profile, followed by docking and dynamic simulations.As a result, indirubin showed effecient binding interaction with target protein, offering remarkable G score value of -8.82 Kcal/Mol. In addition, dynamic stimulations validated the top docked complex with significant RMSD and RG stability besides desirable binding free energy in contrast to the standard drug neomycin sulphate. To validate these results, the antibacterial potential of the fresh and dry leaf extract of Wrightia tinctoria was tested, showing strong inhibitory effects against Staphylococcus aureus with a maximum zone of inhibition of 26.33 ± 0.33 mm. A detailed analysis of the ethyl acetate extract using GC-MS revealed the presence of 50 bioactive compounds, underscoring the plant's potential as a natural antimicrobial source. These outcomes indicate that W. tinctoria holds promise as a therapeutic option for managing staphylococcal infections and highlights the need for further research to explore its clinical applications.