What modifications were made to kabiramide C to enhance its binding efficiency?

Label:chem

Topic
A study aimed to identify structural elements that can be modified to produce more efficient ligands targeting actin. Kabiramide C was chosen for in silico modifications based on the identified interactions.
Answer
Modifications included replacing the methyl group at C8 with a pent-2-enyl group to target the hydrophobic interaction at Pro-332, and replacing the methoxy group at C32 with a propoxy group to increase contact with Thr-351. These changes increased the docking score by 20% and reduced the molecular mass by 20%.
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