Table 6.

The resulting data (free energies and binding modes) from the docking studies of the best-tested ligands against TMPRSS2 (PDB ID: 7MEQ)

Entry	Compounds	Free Energy of Binding (kcal/mol)	Hydrogen Bands	Hydrophobic interactions	Other interactions
3	Viramidine	− 4.1	ASN177, TYR180, SER215	–	–
5	Taribavirin	− 4.0	TYR180, SER215, LYS224	–	–
7	Famotidine	− 4.9	LYS211, ASN213, THR214, LYS223, TYR226	–	–
8	Chlorproguanil	− 4.4	LYS223	TYR226	TYR226
9	CHS 828	− 4.9	ASN213, LYS223	TYR226	TYR226
11	cycloguanil	− 4.3	SER436, SER460	–	HIS296
13	Guanadrel	− 4.2	LYS211, THR214, TYR226	–	ASP175
14	Guanoxan	− 4.3	ASN213, LEU225	–	TYR226
16	KR 31,378	− 4.4	LYS223	TYR226	TYR226
17	Proguanil	− 4.4	LYS223	TYR226	TYR226
18	Guanethidine	− 4.0	TYR180, SER215, LYS224	ASP175, TYR180	–
19	Pyrimethamine	− 4.0	LEU212, THR214, SER215,TYR226	–	TYR226
20	Rosuvastatin	− 5.0	ASN213, THR214, SER215,TYR226, HIS227	TYR226	–
21	TP201565	− 4.0	ASN213, LYS213	LYS223, LYS224	–
22	Mitoguazone	− 4.0	ASP175, TYR180, SER215, ALA216, LYS224	THR214	ASP175
23	Pinacidil	− 3.9	ASN213, LYS223	TYR226	–
24	Imatinib	− 6.2	LYS223, HIS227,	SER162, TYR222	TYR226
25	Terbogrel	− 5.0	ASN213, LEU225, HIS227	–	TYR226
26	Benznidazole	− 4.8	TYR226	TYR226	TYR226
27	Phenformin	− 4.9	LYS211, LEU212, THR214, TYR226	–	TYR226,ASP175
28	CGP 48664A	− 4.7	ASN213, THR214, TYR226, HIS227	TYR226	TYR226
29	Berenil	− 4.6	ASP175, LYS211, THR214, TYR226	–	TYR226
30	CGP 40215A	− 5.7	ASN213, LEU225, HIS227	TYR226	TRP461, HIS296
31	Pentamidine	− 3.8	TYR222, LYS223, LEU225	SER162	TYR222
32	CGP-35753	− 4.7	ASN213, LYS223, LEU225	TYR226	TYR226
33	CGP39937	− 5.1	ASN213, SER215, LYS223, LEU225	–	TYR226
34	GBPA	− 5.1	ASN213, THR214, HIS227	TYR226	–
35	Camostat	− 5	ASN213, THR214, HIS227	TYR266	–
Ref*	Nafamostat	− 5.6	TYR222, LYS223, TYR226	TYR226	TYR226

In addition to the best-investigated ligands, the docking results of the rest tested ligands against 7MEQ are summarized in Table S5