Table 2.
Ligand interactions with ACE2 (chain A) and SARS-CoV-2 spike RBD (chain B) within 3.9 Å obtained using the best docking scored pose.
| Ligand | Number of interactions | Residues |
|---|---|---|
| Silodosin | 10 | A-ASP38, A-GLU37, A-HIS34, B-ARG403, B-GLN493, B-GLU406, B-GLY496, B-SER494, B-TYR453, B-TYR495 |
| Ebastine | 15 | A-ARG393, A-ASN33, A-ASP38, A-GLU37, A-HIS34, B-ARG403, B-GLN493, B-GLU406, B-GLY496, B-LEU492, B-LYS417, B-SER494, B-TYR449, B-TYR453, B-TYR505 |
| Salazosulfadimidine | 9 | A-ASP38, A-GLU35, A-GLU37, A-HIS34, A-LYS353, B-GLN493, B-SER494, B-TYR453, B-TYR505 |
| Indacaterol | 11 | A-ASP38, A-GLU35, A-GLU37, A-HIS34, B-ARG403, B-GLN493, B-GLU406, B-GLY496, B-SER494, B-TYR449, B-TYR453 |
| Chidamide | 8 | A-ASN33, A-ASP38, A-HIS34, B-ARG403, B-GLN493, B-GLY496, B-SER494, B-TYR449 |
| Regorafenib | 11 | A-ASN33, A-ASP38, A-HIS34, B-ARG403, B-GLN493, B-GLY496, B-SER494, B-TYR449 |
| Tasosartan | 8 | A-ASN33, A-GLU37, A-HIS34, A-PRO389, B-ARG403, B-TYR453, B-TYR495, B-TYR505 |
| Bagrosin | 6 | A-ASN33, A-GLU37, A-HIS34, A-PRO389, B-ARG403, B-TYR453, B-TYR495, B-TYR505 |
| Lumacaftor | 5 | A-GLU35, A-LEU79, A-PHE28, B-GLN493, B-TYR489 |
| Risperidone | 7 | A-GLU35, A-LEU79, A-PHE28, B-GLN493, B-TYR489 |
| Sitagliptin | 4 | A-GLU37, A-HIS34, B-LYS417, B-TYR453 |