The Inhibition Mechanism of Pancreatic Ductal Adenocarcinoma via LXR Receptors: A Multifaceted Approach Integrating Molecular Docking, Molecular Dynamics and Post-MD Inter-Molecular Contact Analysis.

The MD Results of Polydatin According to Figures 6 and 7 , although the binding energies of Polydatin to the proteins have quite significant values (-13.9 and -11.9 kcal/mol), the simulated medium yields the data of higher binding constants of 164.7 and 498.5 μM for LRX-α and LRX-β which are not as efficient as the aforementioned drugs but certainly does not mean that it cannot be a drug of choice.

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