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axis. The N—H⋯N hydrogen bonds (Table 1 ▸) are proven as dashed lines. Displacement ellipsoids are drawn for the 50% probability level. Hydrogen atoms not associated with hydrogen bonding are omitted for clarity.
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The GBVI/WSA ΔG score operate was placed on quantify the cost-free Vitality of binding with the docking conformations, placing the total variety of conformations to 100. Ligand Effectiveness (LE) was calculated as the quotient between S and the volume of heavy atoms, to assess the binding affinity independently from the molecular sizing. The docking protocol was validated by reproducing the conversation system described for 5-HT in the PDB complexes.
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