Table 1.
Molecular docking results of TMPRSS2 with its inhibitors.
Sr | Name | CID | TMPRSS2 Residues involved in interactions | Binding Energy (Kcal/mol) | Ki | No. Hydrogen bonds |
---|---|---|---|---|---|---|
1 | Camostat mesylate | 5284360 | Val280, Ala295, His296, Glu299, Tyr337, Lys342, Asp345,Gly391, Lys392, Thr393, Gln438, Asp440, Ser441, Ala295 GLU299 Tyr337 |
−6.23 | 26.98 uM | 5 |
2 | Nafamostat | 4413 | His279, Val280, His296, Gln317, Trp384, Gly391, Thr393, Ser394, Glu395, Gly439, Asp440, Ser441, Gln438, | −7.20 | 5.25 uM | 3 |
3 | Bromhexine hydrochloride | 5702220 | Val278, His296, Lys392, Thr393, Asp440, Ser441. | −5.51 | 91.26 uM | 3 |