Table 3. Binding energy and interacting residues of selected hWnt-hFzd complexes with selected teratogens as predicted by Autodock (W: hWnt; F: hFzd).

S.No.	Receptor complex	Ligand	Binding Energy (KJ/mol)	Inhibition constant	H-bond residues	Interacting residues
1	W5bF6	Aminopterin	-5.94	44.43µM	LYS150	TRP232, GLY162, GLY159, LYS150, TRP158, LEU233, ALA147, SER144
2	W5bF6	CBZ	-7.03	7.01 µM	LEU70	PRO76, ILE68, LYS75, TYR73, PRO67, CYS69, ARG105, LEU70, GLU292, HIS74, HIS25
3	W5bF6	Niclosamide	-7.84	1.8 µM	TYR73, LEU121, ASP98	VAL120, LYS81, ASN99, ASP98, GLU119, LEU121, ILE80, GLN84, ALA97, LYS77, TYR73, LYS75
4	W5bF6	Phenytoin	-6.81	10.14 µM	LEU70, ILE68, LYS65	TYR73, LEU70, ARG105, GLU292, CYS69, LYS75
5	W5bF6	Retinoic Acid	-8.16	1.05 µM	VAL113	ASP98, ARG81, ILE72, ASN99, ARG116, MET69, ARG179, VAL113, ALA76, PHE175, PRO112, ASP109, VAL102, SER101
6	W5bF6	VPA	-5.58	81.67 µM	LEU77, ARG105	TYR73, PRO67, LYS75, ILE68, CYS69, ARG105, LEU70, LEU77
7	W5bF8	Aminopterin	-7.23	5.01 µM	PRO27, ASN31, LYS348	ARG333, LYS75, LYS348, TYR25, THR119, ASN31, PRO76, VAL331, LEU6, PRO27, ASN28
8	W5bF8	CBZ	-7.44	3.53	--	TYR98, LEU48, PHE45, PRO47, GLN44, MET95, PHE100
9	W5bF8	Niclosamide	-8.31	808.87nM	THR119, ARG333, LYS348, GLU332	THR119, LYS75, PRO76, GLU332, ARG333, LYS348, VAL331
10	W5bF8	Phenytoin	-7.14	5.87 µM	LYS75, VAL331, LYS74, GLU332	ARG333, LYS75, LYS74, VAL331, GLU332, PRO76
11	W5bF8	Retinoic Acid	-9.16	191.71nM	LYS75, LYS348	MET64, TYR25, PRO67, GLN29, PRO112, LYS348, LEU111, PRO78, PRO79, PRO76, LYS75, VAL331, SER63
12	W5bF8	VPA	-4.88	266.27 µM	LYS75, GLN330, VAL331	LYS75, PRO117, THR119, VAL331, ASP118, GLN330