Table 2.
Docking results and correlation with 2D-QSAR model against 3CLpro enzyme.
| S. no. | Compound number | Binding energy (kcal/mol) | RMSD (nm) | Interacting residues | Interactions | Correlation with QSAR model |
|---|---|---|---|---|---|---|
| 1 | 56 (high pIC50) | –7.49 | 0.388 | HIS A: 163, LEU A: 141, GLY A: 143, CYS A: 145, HIS A: 41, MET A: 49, MET A: 165, PRO A: 168 | Hydrogen bonding (conventional and carbon), π-donor hydrogen bond, π-π T shaped, alkyl, π-Alkyl | B04[O-Cl], ETA_dBeta and B05[C-N] |
| 2 |
57 (high pIC50) |
–7.41 | 0.332 | THR A: 190, PRO A: 168, GLU A: 166, MET A: 165, HIS A: 41, CYS A: 145, SER A: 144, GLY A: 143 | Hydrogen bonding (conventional and carbon), π-donor hydrogen bond, π-π T shaped, alkyl | B04[O-Cl], ETA_dBeta and B05[C-N] |
| 3 | 58 (high pIC50) | –6.70 | 0.329 | HIS A: 41, CYS A: 145, SER A: 144, GLY A: 143 | Hydrogen bonding (conventional and carbon), π-donor hydrogen bond, π-sigma, π-sulfur | B04[O-Cl], ETA_dBeta and B05[C-N] |
| 4 | 66 (high pIC50) | –7.44 | 0.322 | HIS A: 41, LEU A: 167, PRO A: 168, MET A: 165, GLU A: 166 | Hydrogen bonding (conventional and carbon), π-π T shaped, alkyl, π-sulfur, alkyl | B04[O-Cl], ETA_dBeta and B05[C-N] |
| 5 | 67 (high pIC50) | –6.75 | 0.510 | PHE A: 140, SER A: 144, CYS A: 145, HIS A: 41, MET A: 49, GLU A: 166 | Hydrogen bonding (conventional and carbon), sulfur-x, π- π stacked, π-cation, π-sulfur and π-Alkyl | B04[O-Cl], ETA_dBeta and B05[C-N] |
| 6 | 16 (low pIC50) | –5.77 | 0.450 | ALA A: 191, CYS A: 145 | Hydrogen bonding (conventional), π-sulfur, alkyl | nRCONHR |
| 7 | 21 (low pIC50) | –4.34 | 0.432 | GLN A: 189, THR A: 190, GLU A: 166, MET A: 165, HIS A: 164, HIS A: 163, CYS A: 145 | Hydrogen bonding (conventional and carbon),π-donor hydrogen, amide π-stacked, π-alkyl, alkyl | nRCONHR |
| 8 | 23 (low pIC50) | –5.55 | 0.386 | GLN A: 189, THR A: 190, GLN A: 192, ARG A: 188, MET A: 165, GLU A: 166, LEU A: 141 | Hydrogen bonding (conventional and carbon), π-alkyl, π-sigma, π-anion | nRCONHR |
| 9 | 25 (low pIC50) | –6.56 | 0.424 | ASN A :142, HIS A: 163, CYS A: 145, MET A: 165, HIS A: 41 | Hydrogen bonding (conventional), π-π T shaped, π-sigma, π-alkyl, π-sulfur | nRCONHR |
| 10 | 27 (low pIC50) | –4.74 | 0.362 | MET A: 165, CYS A: 145, HIS A: 41, GLU A: 166, PRO A: 168 | π-π T shaped, π-alkyl, alkyl, Halogen (Fluorine) | nRCONHR |