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A drug is developed that, due to its molecular shape, blocks the action of substance

a. which shape would the drug molecule most likely resemble?

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It should have the shape number 2.

The substance A has a region that will bind to the nerve cell Y.
The drug developed that's going to block the substance A, will have to have a region that is complementary to the substance A. If those two regions  get linked the substance A will have nowhere else to bind.
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