Table 7.

The binding modes of these compounds with the interacting aminoacid residues at the atomic level with AChE.

Top 3 selected phytocompounds	Compounds interact with atoms of the active site residues of AChE
Albiziasaponin-	Asn-264: CA, CB, CG, OD1, HD21, ND2 Pro-266: 1C, CA, CG, N Thr-269: CA, CB, CG2, HG1, OG1 Ser-271: CA, CB, HG, OG Arg-327: CA, CB, CG, CZ, HE, HH11, HH12, H21, H22, NH1, NH2, NE Thr-342: CA, CB, HB, H1,H21, H22, H23, OG1, Asp-344: CA, CB, HB2, HB3, OD1, OD2 Trp-563: CA, CB, CD1, CD2, CE2, CE3, CH2, CG, CZ2, CZ3, HE1, NE1 Asn-564: CA, CB, CG, HB2, HB3, HD22, OD1, OE1, ND2 Pro-568: CB, CD, CG, HB2, HB3, HD2, HD3, HG2, HG3, N Leu-571: CA, CB, CG, CD1, CD2, HG, HB2, HB3, HD12, HD13, HD22, HD23
Iso-orientin	Tyr-103: CA, CB, CG, CD2, CE1, CE2, CZ, HH, OH Trp-317: CA, CB, CG, CD1, CD2, CE1, CE2, CE3, CH2, CZ2, CZ3, HB2, HB3, HD1, HE1, HE3, HH2, HZ2, HZ3 Tyr-155: CA, CB, CG, CD1, CD2, CE1, CE2, CZ, HH, OH His-318: CA, CB, CG, CD2, CE1, HB3, HE1, HE2, HD2, ND1, NE2 Leu320: CA, CB, CG, CD1, CD2, HG, HB2, HB3, HD11, HD12, HD13, HD21, HD22, HD23 Glu-323: CB, CG, CD, HB2, HB3, HG2, HG3, OE1, OE2 Phe-328: CA, CB, CG, CD1, CD2,CE1, CE2, CZ, HB2, HB3, HD1, HD2, HE1, HE2 Tyr-368: CA, CB, CG, CD1, CD2, CE1, CE2, CZ, HH, OH Phe-369: CB, CG, CA, CD1, CD2, CE1, CE2, CZ, HB2, HB3, HD1, HD2, HE1, HE2, Tyr-372: CB, CG, CD1, CD2, CE1, CE2, CZ, HB2, HB3, HD1, HD2, HE1, HE2, HH, OH
Salvadorin	Tyr-103: CA, CB, CG, CD1, CD2, CE1, CE2, CZ, HB2, HB3, HD1, HD2, HH, OH Tyr-155: CA, CB, CG, CD1, CD2, CE1, CE2, CZ, HH, OH Trp-317: CA, CB, CG, C, CD1, CD2, CE1, CE2, CE3, CH2, CZ2, CZ3, HB2, HB3, HD1, HE1, HE3, HH2, HZ2, HZ3, NE1 His-318: CA, CB, CG, CD2, CE1, HB2, HB3, HE1, HE2, HD2, ND1, NE2 Leu320: CA, CB, CG, CD1, CD2, HG, HB2, HB3, HD11, HD12, HD13, HD21, HD22, HD23 Glu-323: CA, CB, CG, CD, HB2, HB3, HG2, HG3, OE1, OE2 Phe-328: CA, CB, CG, CD1, CD2,CE1, CE2, CZ, HB2, HB3, HD1, HD2, HE1, HE2 Tyr-372: CA, CB, CG, CD1, CD2, CE1, CE2, CZ, HB2, HB3, HD1, HD2, HE1, HE2, HH, OH