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https://www.selleckchem.com/ Moreover, the canonical hydrophobic groove is clearly detected on the α9-truncated BAX structure, which is consistent with the outcomes of relevant experimental studies. Interestingly, it is observed that solvent probes bind to the trigger bottom pocket more stably than the PPI trigger site. Each activator was subjected to unbiased molecular dynamics simulations started at the three major binding sites in five parallel jobs. Our MD results indicate that all three activators tend to stay at the trigger site with favorable MM-GB/SA binding energies. BAM7 and BTSA1 can enter the trigger bottom pocket and thereby enhance the movement of the α1-α2 loop, which may be a key factor at the early stage of BAX activation. Our molecular modeling results may provide useful guidance for designing smart biological experiments to further explore BAX activation and directing structure-based efforts toward discovering more effective BAX activators.Exposed collagen surface on diseased blood vessel wall is a trigger of platelet adhesion and subsequent thrombus formation, which is associated with many serious diseases such as myocardial infarction and stroke. Various antithrombotic agents have been developed, but are usually targeted on blood components such as platelet, which suffered from the risk of bleeding due to interference with hemostasis. In contrast, blocking the exposed collagen surface would prevent thrombus formation without the risk of bleeding. In the present study, an antithrombotic nanoconjugate (LWWNSYY-poly glutamic acid, L7-PGA) targeting collagen surface was designed by immobilizing heptapeptide LWWNSYY, a biomimetic inhibitor designed in our previous work, on poly(l-glutamic acid). Successful binding of L7-PGA on the collagen surface was confirmed by a negative ΔG of -5.99 ± 0.26 kcal/mol. L7-PGA was found to effectively inhibit platelet adhesion on the collagen surface, with a reduced IC50 of only 1/5 of that of free LWWNSYY. The inhib

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