Binding affinities and molecular interactions of selected VEGFR-2 inhibitors at the COVID-19 main protease N3 binding site.

Ligands	Binding energy (kcal mol−1)	Amino acids involved	Distance (Å)
Sorafenib	−8.0	CYS 145, CYS 145, ASN 142	4.47, 3.98, 2.98
Sunitinib	−7.5	CYS 145, GLY 143	3.40, 3.11
1	−7.9	GLY 143	2.80
2	−7.5	CYS 145, HIP 164, GLU 166	3.78, 2.87, 4.89
3	−9.2	SER 144, GLY 143, GLY 143	2.99, 2.96, 4.79
4	−8.8	CYS 145, GLY 143	3.25, 4.75
5	−8.5	ASN 142, GLY 143	3.08, 3.29
6	−8.9	GLN 189, GLY 143, GLY 143, HIE 41	3.23, 3.24, 2.82, 3.88
7	−8.1	GLU 166, GLU 166, THR 190, GLU 166	3.21, 3.95, 3.53, 4.67
8	−8.0	GLN 189, GLY 143, GLU 166, THR 25	3.18, 2.96, 2.80, 4.08
9	−7.8	CYS 145, HIP 164	3.67, 3.37
10	−7.9	THR 190, GLU 166	3.39, 4.52
11	−8.3	LEU 141, ASN 142, CYS 145, ASN 142	3.33, 3.59, 3.17, 4.74
12	−6.4	HIE 41	3.85
13	−6.7	GLN 189, GLY 143, SER 144, HIE 41	3.53, 2.99, 2.76, 3.87
14	−6.1	CYS 145	3.18
15	−7.3	GLN 189, GLY 143, HIE 41	3.48, 3.29, 3.92
16	−7.8	HIE 163	3.11
17	−7.1	GLY 143, HIE 41	3.17, 3.89
18	−7.5	THR 24, GLN 189, GLY 143, THR 25, HIE 41	3.11, 3.53, 3.19, 4.09, 3.90
19	−7.7	GLU 166, HIE 41	3.10, 3.87
20	−7.3	THR 24, GLN 189, GLY 143, HIE 41	3.17, 3.52, 3.22, 3.90
21	−7.1	- -	—
22	−7.7	HIE 163	3.22
23	−7.4	ASN 142, CYS 145, GLN 189	3.56, 3.11, 3.13
24	−8.1	CYS 145, CYS 145, THR 26, MET 165	3.46, 3.73, 3.13, 3.88
25	−7.4	CYS 145, CYS 145, ASN 142, THR 26, MET 165	3.44, 3.78, 3.35, 3.19, 3.89
26	−8.2	GLY 143, GLU 166, HIE 41, THR 26	2.97, 2.95, 4.89, 4.56
27	−9.0	GLN 189, GLY 143, GLU 166, THR 26, GLN 189	3.07, 2.84, 2.89, 4.51, 4.28
28	−7.3	SER 144	3.05
N3	−8.1	MET 165, GLY 143	3.40, 2.96