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. 2022 Jul 8;12(30):19579–19589. doi: 10.1039/d2ra03179e

Molecular docking results for the interaction between Mpro and compounds 4l–4p.

graphic file with name d2ra03179e-u66.jpg
Compound R1 R2 Energy (kcal mol−1) Hydrogen bond Halogen bond Hydrophobic interaction
4l Cl — −8.51 SER144, ASN142, GLY143, CYS145 — THR25, PHE140, GLU166
4m Me — −8.63 SER144, GLY143, CYS145 — THR25, PHE140, GLU166
4n OMe — −8.39 SER144, ASN142, GLY143, CYS145 — THR25, PHE140, GLU166
4o — — −8.41 HIS163, SER144, GLY143, CYS145 — THR25, THR26, GLU166, PHE140
4p Me Me −7.62 ASN142, GLY143 — LEU27, PHE140, GLU166, VAL309