biostudies-literatureUnknown15(55)Thi Tran TDLipopolysaccharides (LPS), the major components of Gram-negative bacterial outer membranes, are critical virulence factors that can trigger severe immune responses, leading to sepsis and other inflammatory diseases. Rapid and accurate LPS detection is therefore essential in clinical diagnosis, pharmaceutical safety, and food monitoring. Aptamers represent a promising alternative to antibodies due to their high specificity, stability, and cost-effectiveness. However, the conventional SELEX process for aptamer selection is labor-intensive and time-consuming, often generating numerous candidates requiring costly experimental validation. Herein, we present a computationally assisted post-SELEX refinement pipeline that integrates molecular docking and molecular dynamics simulations to efficientRSC advances46790-46806https://www.ebi.ac.uk/biostudies/studies/S-EPMC12658737biostudies-literatureAccelerated aptamer selection <i>via</i> SELEX and molecular simulations for lipopolysaccharide detection.PMC12658737Toan NTHoang HTNgoc Hoa PTNguyen HLCharrier AHuong GDThanh Huyen NTNguyen PHLien TTNWagner PThi Tran TDPham TTfalseAccelerated aptamer selection <i>via</i> SELEX and molecular simulations for lipopolysaccharide detection.Lipopolysaccharides (LPS), the major components of Gram-negative bacterial outer membranes, are critical virulence factors that can trigger severe immune responses, leading to sepsis and other inflammatory diseases. Rapid and accurate LPS detection is therefore essential in clinical diagnosis, pharmaceutical safety, and food monitoring. Aptamers represent a promising alternative to antibodies due to their high specificity, stability, and cost-effectiveness. However, the conventional SELEX process for aptamer selection is labor-intensive and time-consuming, often generating numerous candidates requiring costly experimental validation. Herein, we present a computationally assisted post-SELEX refinement pipeline that integrates molecular docking and molecular dynamics simulations to efficient2025-01-01T00:00:00Z2025 Nov2026-06-05T21:40:49.909Z2026-05-22T03:15:00.301ZS-EPMC126587374132370010.1039/d5ra06759f