Phytoconstituents from <i>Artemisia annua</i> medicinal plant as potent inhibitors targeting Salmonella SpvB: a molecular docking and dynamic study

Salmonella, a genus with a global presence, is a leading cause of diarrheal diseases in both humans and animals. With over 2,400 distinct serotypes, most exhibiting minimal host specificity, Salmonella infection remains a significant public health issue. It poses a substantial economic burden on both developed and developing nations due to the costs associated with disease surveillance, prevention, and treatment. To address this global challenge, it is essential to explore cost-effective therapeutic interventions derived from medicinal plants. In this study, we targeted the Salmonella SpvB ATR domain for molecular docking of phytochemical compounds. A library of 392 phytochemical compounds from the Artemisia annua (Sweet wormwood) medicinal plant was utilized. In the initial screening, the top 20 phytochemical compounds were selected based on their high binding affinity toward SpvB. These 20 compounds underwent interaction analysis, revealing that two compounds, IMPHY004808 and IMPHY015047, formed crucial interactions. The IMPHY004808 compound bound at binding site residues ARG414, ARG471, LEU473, and GLU538, with residue SER501 present at the active site. Similarly, the IMPHY015047 compound formed bonds at binding site residues ARG471, ARG414, GLY472, and GLU538, while residue SER501 was present at the active site of SpvB. The trajectory analysis of 500 ns MD simulation, including deviation, fluctuation, compactness, surface area calculation, secondary structure element alterations, and hydrogen bond analysis, showed that the complexes were stable during the simulation time. Moreover, PCA with minimal vibration, FEL analysis and MMPBSA analysis strongly recommend that the complexes were stable and further validation with experimentation is needed.