Table 2.

Details of LibDock score, CDOCKER energy, CDOCKER interaction energy, active site pocket residues, and hydrogen bonds revealed through molecular docking of S‐adenosylmethionine (SAM), 5‐aza‐2‐deoxycytidine (5‐Aza‐dC), peperomin E (PepE), and sinefugin on DNA methyltransferase 1 (DNMT1) (Protein DataBank ID: 3SWR) of Homo sapiens

Target	Ligand	LibDock score	CDOCKER energy	CDOCKER interaction energy	Residues of sinefugin binding	Residues involved in H‐bond	No. of H‐bonds
Human DNMT1	Sinefugin	160.33	27.25	55.87	GLY1147, GLY1149, GLY1150, LEU1151, ILE1167, LEU1247, PHE1145, MET1169, ASP1190, VAL1580, ALA1579, GLU1266, GLU1168, PRO1225, ASN1578, CYS1148	GLY1149, GLY1150, LEU1151, VAL1580, GLU1168, GLU1266	6
	SAM	161.44	22.05	50.26	ALA1579, MET1169, GLU1168, PHE1145, PRO1225, GLY1147, GLY1149, LEU1151, GLY1150, VAL1580, CYS1148, ALA1579, ASN1578, GLU1266	GLY1147, GLY1149, GLY1150, GLU1168, LEU1151, VAL1580, PRO1225	7
	5‐Aza‐dC	160.36	4.92	38.2	VAL1580, LEU1151, GLY1149, GLY1147, PHE1145, GLU1168, GLU1266, ALA1579, ASN1578	GLY1147, GLU1266, GLU1168, ASN1578, PHE1145	5
	PepE	155.7	–14.81	53.19	PRO1225, GLY1147, GLY1150, LEU1151, PHE1145, GLU1266, VAL1580, GLU1168, ASN1578, MET1169, CYS1148	GLY1147, PHE1145, GLU1168	3

The LibDock and CDOCKER programs are provided by Discovery studio version 4.0 software (Accelrys, San Diego, CA, USA).