Uncovering Antibacterial Agents in <em style="mso-bidi-font-style: normal;">Petiveria alliacea through Computational and Experimental Methods

In response to the urgent need for innovative antibiotics, this study combined in silico and in vitro approaches to identify and evaluate novel bioactive compounds from Petiveria alliacea L. for their antibacterial potential. Through computational analysis, the derivatives exhibited strong binding affinities for key bacterial targets, including tyrosine phosphatase and FtsZ. Molecular dynamics (MD) simulations further validated the exceptional stability of these compounds during their interaction with the FtsZ protein, as evidenced by parameters such as root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and solvent-accessible surface area (SASA). These findings align with the mechanisms of action of well-known antibiotics such as ciprofloxacin and griseofulvin, which target eukaryotic microtubules, whereas FtsZ serves as the prokaryotic counterpart. Complementing these computational findings, in vitro antibacterial activity testing revealed promising MIC and MBC values, confirming the ability of the bioactive compounds to inhibit and kill bacterial strains effectively. Collectively, the integration of computational and experimental approaches underscores the potential of bioactive compounds from Petiveria alliacea L. as effective antibacterial agents targeting the FtsZ protein. This study contributes to the development of novel antibiotics and provides a robust framework for future drug discovery efforts.

کلیدواژه ها:

Antibacterial candidate ، Petiveria alliacea L ، Molecular Dynamics Simulation ، Drug Development