Aframomum Danielli Phytocompounds as Promising Inhibitors of Salmonella Typhi Targets: An in Silico Approach

The emergence of multidrug-resistant Salmonella enterica serovar Typhi, the causative agent of typhoid fever, has intensified the search for novel therapeutic agents, especially from natural sources. Aframomum danielli, a plant known for its medicinal properties, holds potential as a source of anti-typhoid compounds. This study aimed to identify and evaluate the anti-typhoid potential of phytochemical compounds from Aframomum danielli through molecular docking against key S. Typhi protein targets, followed by drug-likeness screening and ADMET profiling. Fourteen (14) bioactive compounds from Aframomum danielli were docked against four typhoid-related protein targets: DNA Gyrase B (1TM2), DNA Gyrase A (5ZTJ), L-lactate dehydrogenase (1LDJ), and OmpF porin (4KR4). Docking was performed using PyRx, and ligand-receptor interactions were visualized in Discovery Studio. The top-performing compounds were subjected to drug-likeness evaluation using Lipinski’s Rule of Five and other filters. ADMET profiling was performed using SwissADME and ADMET Lab to assess pharmacokinetic properties and toxicity. Compounds such as Alloaromadendrene, Carotol, Caryophyllene oxide, Alpha-selinene, and Alpha-guaiol exhibited strong binding affinities with target proteins, particularly DNA Gyrase B, indicating possible inhibitory activity. These lead compounds passed key drug-likeness filters and showed favorable ADMET properties including high gastrointestinal absorption, low blood-brain barrier permeability, and minimal toxicity risks. This study highlights the potential of Aframomum danielli phytochemicals as promising leads in the development of novel anti-typhoid agents. Their multi-target interactions, favorable pharmacokinetics, and safety profiles underscore the importance of further in vitro and in vivo validation.