Molecular docking, binding free energy analysis, and biological evaluation of bisabolonalone hydrazone carboxamides as H+,K+-ATPase reversible inhibitors

The interaction mechanisms of a series of bisabolonalone hydrazone carboxamides as H + ,K + -ATPase reversible inhibitors were studied by molecular docking, QM/MM calculation, and MM/GBSA binding free energy analysis methods. The correlation coefficient, R , between calculated Δ G bind (the binding...

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