Synthesis, Anticancer Assessment, and Molecular Docking of Novel Chalcone-Thienopyrimidine Derivatives in HepG2 and MCF-7 Cell Lines

Table 4

Docking results of 3a-g into Bcl-2 in comparison to its cocrystallized ligand (DRO).

Ligand	^a	^b	HBs^c	Amino acids involved in the hydrogen bonds
3a	-5.94	44.57 μM	3	Leu96, Arg105, Ala108
3b	-5.73	62.76 μM	2	Asn102 and Arg105
3c	-6.27	25.48 μM	2	Asn102, Arg105
3d	-6.47	18.18 μM	4	Asp70, Glu73, Arg88, Glu95
3e	-7.39	3.86 μM	5	Met74, Gly77, Leu87, Arg88, Val92
3f	-7.41	3.71 μM	1	Arg105
3g	-7.57	2.85 μM	2	Asp99, Asn102
DRO	-9.67	81.01 nM	1	Asp70

^aBinding free energy (kcal/mol). ^bInhibition constant. ^cNumber of hydrogen bonds. Amino acids indicated by the asterisk are involved in carbon hydrogen bonds with the ligands.