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Inhibition of interactions between Mcl‐1 and proapoptotic proteins is considered to be a therapeutic strategy to induce apoptosis in cancer cells. Here, we adopted molecular dynamics simulation with molecular mechanics–Poisson Boltzmann/surface area method (MM‐PB/SA) to study the inhibition mechanism of three Mcl‐1 inhibitors, compounds 1, 2 and 3. Analysis of energy components shows that the better...
The use of small molecule B‐cell lymphoma 2 homology domain 3 mimetics to neutralize the B‐cell lymphoma 2 protein is an attractive strategy for cancer treatment due to its ability to cause targeted cell apoptosis. We have previously reported the design and optimization of a series of B‐cell lymphoma 2 homology domain 3‐mimetics, called compounds 1–6. In this study, we evaluated the optimization of...
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