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. 2021 May 26;24:100597. doi: 10.1016/j.imu.2021.100597

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