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Most promisingly, we could successfully soak in and solve crystal structures with the NMR hit 27 and several of its analogues to fully characterise the binding modes within this fragment hit series

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The available phosphorus in the irrigation water is Di hydroxide phosphate (H 2 PO 4 - ) and most of the cation in the water including calcium and magnesium and this phosphate form have a higher solubility

They could be stored improperly, causing the peptide to deteriorate

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Molecular docking simulations using MOE predicted a stable binding conformation (S score = -10.1), with electrostatic interactions dominating the binding interface