Uncovering Antibacterial Agents in Petiveria alliacea through Computational and Experimental Methods

Sodik, Jajang Japar; Sutrisno, Entris; Mardliyani, Dieni; Fakih, Taufik Muhammad

doi:10.48309/ajgc.2026.556397.1857

Uncovering Antibacterial Agents in Petiveria alliacea through Computational and Experimental Methods

Articles in Press

Document Type : Original Research Article

Authors

Jajang Japar Sodik ¹

Entris Sutrisno ²

Dieni Mardliyani ³

Taufik Muhammad Fakih ³

¹ Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta Bandung 40614, Indonesia

² Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Universitas Bhakti Kencana, Jl. Soekarno-Hatta Bandung 40614, Indonesia

³ Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Jl. Ranggagading 40116, Indonesia

10.48309/ajgc.2026.556397.1857

Abstract

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.

Graphical Abstract

Uncovering Antibacterial Agents in Petiveria alliacea through Computational and Experimental Methods

Keywords

Antibacterial candidate

Petiveria alliacea L

Molecular dynamics simulation

Drug development

Subjects

Analytical chemistry

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