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The computational workflow typically involved: Target structure analysis : Using crystallographic data and homology modeling to understand GLP-1 receptor binding sites Virtual compound screening : Computational assessment of thousands of candidate molecules Binding affinity prediction : Calculation of theoretical binding energies and interaction patterns Pharmacophore modeling : Identifying essential structural features for receptor activation Structure optimization : Iterative refinement based on computational predictions These computational approaches dramatically reduced the time and resources needed to identify promising candidates, allowing researchers to focus wet-lab validation efforts on molecules with the highest probability of success

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It is presumed that the polar amine and carboxyl groups of L-tyrosine and L-dopa, which are not present in HQ, help to stabilize the substrates through polar interactions with Arg209 in a productive mode (Fig

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