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We employed a strategy consisting of: (i) using DockTScore within the DockThor docking engine 38 to generate reliable reversible complexes between acrylamide-containing GDP-based inhibitors 7a - i and KRAS G13C , and (ii) refining of these complexes using microsecond MD simulations to explore the proximity of the warhead to Cys13 under native conditions

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline Solubility: 2.5 mg/mL (1.76 mM)

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10.1111/j.1748-1716.1951.tb00800.x 28

Z-ligustilide: a review of its pharmacokinetics and pharmacology