Structural modeling of osteoarthritis ADAMTS4 complex with its cognate inhibitory protein TIMP3 and rational derivation of cyclic peptide inhibitors from the complex interface to target ADAMTS4

[Display omitted] •An inhibitory loop peptide at ADAMTS4–TIMP3 complex interface is derived to target osteoarthritis ADAMTS4.•A cyclization strategy is described to improve the loop peptide affinity by minimizing entropy penalty.•Cyclization can promote nonbonded interactions by restricting free pep...

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