Table 1.

Dock score from Glide and Autodock vina, and binding energy from Prime-MMGBSA

Compound	Prime-MMGBSA BE	Glide dock score	Vina dock score
A1	− 70.472	− 9.574	− 8.80
A2	− 56.060	− 7.980	− 9.00
A3	− 50.510	− 7.888	− 8.90
A4	− 46.680	− 7.807	− 8.10
A5	− 60.830	− 7.426	− 9.30
Ambroxol	− 25.000	− 6.230	− 7.20
Camostat	− 44.480	− 7.210	− 7.90