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This multistep procedure performs the preliminary hydrogen atoms addition employing the pdb2pqr 46 and PROPKA3 47 software combination through the systemPrepare HTMD implementation 48 , considering a simulated pH of 7.4
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recurrence was recorded in all cases
Docking analysis indicated favorable binding of ATO and its lactone to CYP3A4 and PXR, supporting metabolism-linked bioactivation, while CoQ10 exhibited lower affinity, suggesting indirect modulation
Both Eli Lilly and Novo Nordisk are advancing oral GLP-1 therapies as well
