Table 4 Molecular docking results of five new analogs and referral drug
From: Thalidomide-based inhibitor for TNF-α: designing and Insilico evaluation
Compounds | Rank | Run | Binding energy (Kcal/mol) | No. of H. bonds | Amino acids present in H. bond | Reference RMSD | Cluster RMSD |
|---|---|---|---|---|---|---|---|
SPD-304 | 8 | 5 | − 5.37 | 1 | GLY121 | 83.14 | 0.0 |
S1 | 3 | 9 | − 6.33 | 0 | – | 83.91 | 0.0 |
S2 | 6 | 9 | − 6.24 | 4 | Leu120, Gly121, Ser60,Tyr151 | 84.65 | 0.0 |
S3 | 2 | 1 | − 6.79 | 2 | Ser60, Leu120 | 83.60 | 0.0 |
S4 | 1 | 10 | − 7.53 | 2 | Tyr119, Lys98 | 85.05 | 1.56 |
S5 | 2 | 4 | − 7.13 | 3 | Ser60, Leu120, Tyr151 | 82.60 | 0.0 |