The various aromatic aldehydes collected from ASPIN CO (http://www.apin.co.uk/?op=groups&group=Aromatic+Aldehydes+%26+Derivatives+(substituted) and Open Molecule website (http://www.openmolecules.org/name2structure.html). Based on the structures, the 2D structures of 673 piperidone derivatives are drawn by using Chemsketch [21] software.

The parent piperidine-4-one structure was modified in the aromatic ring part (substituting Cl, Br, I, NH2, OH, OMe, NO2, etc., in various positions as mono, di, or tri substitutions) and R1, R2 positions. The modification was also carried out at –NH position (N–CH3, N–NH2, N–OH, etc.) in the piperidone ring. Finally, the best docking model was selected for further studies.

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