Background: Salmonella typhimurium is a pathogen, causing a threat to human health
worldwide. The severity in treatment raises as the pathogen develops resistance against wellestablished
drugs. To combat these multidrug-resistant pathogens, novel target and antimicrobial
agents are needed. The literature supports the potency of L-asparaginase as a novel target as it provides
survival benefit to the pathogen. The plant-derived molecules holds remarkable potential and
therefore, their antimicrobial properties are explored in the present study.
Methods: In the present work in silico studies were performed to test the efficacy of chemoconstituents
of spices as antimicrobial agents against the novel target l-asparaginase. The pharmacokinetic
profile of the lead molecules were also studied by determining their ADMET properties.
Results: The results obtained through in silico studies suggest the efficacy of 27 ligands (spices
chemoconstituents) as anti-microbial agents that were effective in blocking the virulent protein lasparaginase.
The lowest docking score obtained for piperic acid derivative 1 was -7.591 while for
ampicillin (the standard drug) was -5.797. Piperic acid derivative 2, drupanin, ent-copalic acid, 4-
amino cinnamic acid, 3-O-prenyl coumaric acid also displayed good results in terms of docking
score and ADMET profiling. The amino acid residues commonly involved in the interaction within
the druggable pockets are Thr35, Thr55, Thr115, Gly34, Gly83, Asp116.
Conclusion: The molecular docking and ADMET profiling of spices chemoconstituents pave the
path for future drug development against the multidrug resistant S. typhimurium via L-asparaginase