Table 1 List of the top 10 screened compounds, their binding free energies, and interacting amino acid residues of the PEDV 3CL protease. The amino acid residues in bold indicate the residues involved in conventional hydrogen bond interactions
SN | ZINC id | Binding energy (Kcal/mol) | Amino acid residues contributed to interactions |
|---|---|---|---|
1. | ZINC38167083 | -11.0 | Arg130, Leu198, Tyr280, Ser282, Leu283, Asp285 |
2. | ZINC09517223 | -10.4 | His41, Thr47, Asn141, Leu164 |
3. | ZINC03960761 | -10.3 | His41, Thr47, Gln163, Leu164, Glu165, Gln187, Thr189 |
4. | ZINC04339983 | -10.2 | His41, Thr47, Ile140, Asn141, Ala143, Cys144, Leu164, Glu165 |
5. | ZINC09517238 | -10.1 | His41, Thr47, Ile140, Asn141, Ala143, Cys144, Leu164, Glu165, Leu190 |
6. | ZINC05220992 | -10.0 | Gly23, Asn24, Met25, Ile43, Ala44, Ser45, Ile51, Asp52, Ala56, Val59 |
7. | ZINC11866257 | -10.0 | His41, Ile140, Asn141, Ala143, Cys144, Leu164, Glu165, Leu190 |
8. | ZINC15958854 | -10.0 | His41, Ile140, Ala143, Cys144, His162, Gln187, Pro188, Leu190 |
9. | ZINC03846598 | -9.9 | His41, Thr47, ILE140, Asn141, Gly142, Cys144, Leu164, Glu165 |
10. | ZINC08918302 | -9.9 | Arg136, Leu198, Asp285 |