understand of ligand binding

I read the feature in this weekend.
It’s useful information for me.
Thermodynamics is very important but sometime I can’t use that for drug design.
The review described some example about ligand binding thermodynamics in drug discovery.
The most interested part for me was the story of thermodynamic profiling of BACE1 inhibitors.

The author measured thermodynamic signatures of about 60 BASE1 leads.
The ligand-protein binding profile is depend on the state of target.
Fig5 shows good correlation between entropy and enthalpy, but not between ΔG vs ΔH or TΔS.
I think it’s indicate that binding ligand-protein binding profile is not same, depend on the ligand.
Also, fig6 indicated that when the target protein is open sate, ΔH and LLE shows good correlation.
However, when the target is close state, ΔH and LLE shows no correlation.
The data shows that the large conformational change of target protein.

Hmm… I often estimation the efficacy of design using LLE. But I is not always true way.

I need to deep understanding for ligand-target binding.


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