Unraveling the allosteric inhibition mechanism of TLR2 by CU-CPT22: A combined DFT and enhanced sampling MD study.
Aberrant activation of Toll-like receptors 1/2 (TLR1/2) is critically implicated in the pathogenesis of numerous inflammatory and immune-mediated disorders, positioning this receptor complex as a high-value therapeutic target. CU-CPT22, a well-established small-molecule TLR1/2 inhibitor, exhibits potent and selective i...