Table 5.

Molecular docking glid G-scoring, RMSD, interaction results of the investigated compounds towards VEGFR‐2 receptor (PDB ID: 1YWN).

Compounds	Glid G-score	RMSD	Interaction	Type	Distance
Re-docked inhibitor	− 12.827	0.618	NH→GLU883	H-Bond	1.99, 2.23
			NH2→GLU915	H-Bond	2.08
			H2O→(C=N)	H-Bond	2.46
			ASP1044→(C=O)	H-Bond	2.23
Doxorubicin	− 4.988	1.667	OH→ASP1026	H-Bond	1.98
			OH→ASP1026	H-Bond	1.64
			OH→ASN1031	H-Bond	2.46
			AlA842→OH	H-Bond	1.93
2e	− 2.862	1.313	GLU883--(N+–O)	Salt bridge	3.41
			Cl→GLU915	Halogen bond	3.09
			CYS917→Cl	Halogen bond	2.46
2f.	− 4.466	0.915	ARG1030→(N=O)	H-Bond	1.95
			ASN921→(N=O–)	H-Bond	2.34
4d	− 3.014	1.451	ARG840→(N=O)	H-Bond	2.62
			ARG1030--(N=O–)	Salt bridge	3.40
4c	No interaction
2d	− 2.774	0.982	GLU883--(N+–O)	Salt bridge	3.15
			LYS866--Ar.ring	π-cation	6.52
4b	− 3.637	1.331	LYS866--Ar. ring	π-cation	3.15
			GLU883--(N+–O)	Salt bridge	3.23
			ARG1030--(N=O–)	Salt bridge	3.91
			LYS1053--(N=O–)	Salt bridge	4.38
2a	− 4.132	1.454	OH→H2O	H-Bond	1.83
			H2O→(P–O)	H-Bond	1.97
			PTR1052→(N=O)	H-Bond	2.22
			LYS1053→(N=O)	H-Bond	2.74
2b	− 4.763	0.000	ASP1044→(C=N)	H-Bond	2.40
			OH→H2O→ASP1044	H-Bond via H2O molecule	1.86, 1.99
			OH→H2O→GLU883	H-Bond via H2O molecule	1.86, 2.17
			OH→H2O←LYS866	H-Bond via H2O molecule	1.86, 2.44
4a	− 4.303	1.077	OH→GLY844	H-Bond	2.09
			NH→LEU838	H-Bond	2.74
			ASP1026--(N+–O)	Salt bridge	5.00
2c	− 2.798	1.289	GLU883--(N+–O)	Salt bridge	3.41

Glide G-score: Kcal/mol, RMSD and distance: Å.