One-Pot Synthesis of Novel Furochromone and Oxazocine Derivatives as Promising Antitumor Agents with Their Molecular Docking Studies

Table 2

Docking results of the newly synthesized compounds 4a–h, 5a-h, and 7a, b docked with EGFR protein (PDB ID: 5CAV) active site.

Compd. no	Binding energy score (kJ mol^−1)	Bonds number		Amino acid residues	Ligand atom
		H.B.; B. length	Pi
4ZQ	−24.81	3; 3.13,2.95,2.79	0	Lys 745, Met 793, Thr854	O of OCH3, N of pyrimidine ring, N of pyridine ring
4a	−26.17	1; 3.15	1	Lys 745, Phe723	O of OCH3, benzene ring
4b	−20.69	1; 2.94	1	Phe723	O of OCH3, benzene ring
4c	−24.55	2; 3.71, 2.67	2	Phe723	O of OCH3, benzene ring
4d	−24.76	1; 2.79	1	Lys 745, Phe723	O of OCH3, benzene ring
4e	−23.22	2; 3.00, 2.78	2	Lys 745, Phe723	O of OCH3, CO, benzene ring
4f	−19.01	1; 3.04	2	Lys 745, Phe723	O of OCH3, benzo furan moiety
4g	−25.05	2; 3.41,2.98	1	Lys745,Cys797, Phe723	O of OCH3, N of pyridine ring
4h	−25.47	2; 3.11,2.72	2	Lys 745, Phe723	O of OCH3, CO, benzene furan moiety
5a	−29.31	1; 2.62	1	Lys 745, Phe723	CO, imidazole ring
5b	−25.47	2; 2.98,2.74	1	Lys 745, Phe723	O of OCH3, CO, Benzene ring
5c	−30.07	1; 2.59	1	Lys 745, Phe723	CO, imidazole ring
5d	−26.66	1; 2.61	1	Lys 745, Phe723	CO, imidazole ring
5e	−26.11	1; 3.43	2	Lys 745, Phe723	O of OCH3, benzo furan moiety
5f	−29.15	1; 3.73	2	Lys 745, Phe723	O of OCH3, benzo furan moiety
5g	−27.29	1; 2.63	0	Cys797	CO
5h	−25.15	2; 3.01,2.69	1	Lys745, Phe723	O of OCH3, CO, benzene ring
7a	−18.48	1; 2.59		Lys745	CO
7b	−17.16	1; 2.63		Met 793	CO