ABSTRACT The renowned opportunistic pathogen Staphylococcus aureus is well known for its ability to form biofilms, which are important virulence factors in infection development and antibiotic resistance. Novel therapeutic strategies are essential given the emergence of multidrug‐resistant S. aureus strains, and plant‐based phytoconstituents offer promising avenues for uncovering alternative antibiofilm agents. In order to identify inhibitors of the S. aureus biofilm proteins, namely Clumping factor A (ClfA), Serine‐aspartate repeat protein D (SdrD), and Biofilm‐associated protein (Bap), phytoconstituents of Asparagus racemosus were searched in silico. Medicinal plants are abundant in bioactive chemicals. A total of 108 ligands were virtually screened using PyRx, and the top 15 ligands with the highest binding affinity scores were examined using Discovery Studio 2024. For additional research on drug‐likeness and pharmacokinetic characteristics using SwissADME and pkCSM, the top‐ranked ligands were considered. Compounds such as Rutin, Diosgenin, Sarsasapogenin, Hyperoside, Quercetin 3‐O‐glucuronide, Cyanin, Piperazine‐2,5‐dione derivative, and Benzene, 1‐(4'‐pentyl1,1'‐bicyclohexyl‐4‐yl)‐4‐(4‐propylcyclohexyl)‐ exhibited excellent binding affinity, with values observed within the range of those obtained for standard antibiotics used against S. aureus , under in silico conditions. Among these compounds, Diosgenin, Sarsasapogenin, and Piperazine‐2,5‐dione, 1,4‐(4‐methylphenyl)‐ exhibited favorable ADMET profiles, aligning with drug‐likeness criteria and making them favorable candidates for oral drug development.
Lakhani et al. (Tue,) studied this question.
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