Table 2.
Details of result from molecular binding studies (1 ns, randomized velocity every 500 ps)
| Drug name | RMSD (A) | CΑ RMSF (A) | Interacting residues |
|---|---|---|---|
| LA | 2.05±0.26 | 0.9±0.4 | A: LYS417, GLN409, ARG408 B: PHE374, SER373, ALA372 |
| Polydatin | 1.92±0.17 | 0.89±0.42 | A: GLN414, ARG408, GLU406, ARG403, ASP405, GLN409 B: TYR369, PHE374, LEU387, ALA363, LEU368, ALA372 |
| Lubiprostone | 1.97±0.22 | 0.91±0.47 | A: ARG408, LYS417 B: TYR365 |
| Latanoprost | 1.90±0.11 | 0.87±0.39 | A: 408 B: ALA363, PHE515 |
| Empagliflozin | 1.96±0.186 | 0.90±0.379 | A: LYS417, ARG408 B: PHE377 |
| Flibanserin | 1.99±0.179 | 0.92±0.453 | A: ASP405, GLU406, ARG408 B: PHE374, TYR369 |
| Sorafenib | 2.04±0.146 | 0.89±0.40 | A: ARG408, LYS417 B: TYR369, LEU368 |
| Leucovorin | 1.91±0.11 | 0.87±0.398 | A: LYS417, GLN409, ARG408 B: PHE374, PHE377, PHE392 |
| Canagliflozin | 2.05±0.18 | 0.884±0.42 | A: ARG408, GLN409, ASP405 B: PHE374, PHE377 |
| Finasteride | 1.90±0.16 | 1.89±0.17 | A: ARG408 B: TYR369 |
| Verapamil | 1.97±0.166 | 0.89±0.41 | A: ARG408 B: ASP364, PHE338, PHE342, TYR365, LEU368, PHE374 |
| Selexipag | 2.05±0.187 | 0.89±0.46 | A: LYS417, GLN409, ARG408 B: PHE374, PHE342 |
| Eltrombopag | 1.92±0.12 | 0.88±0.43 | A: LYS417, GLN409, ARG408 B: PHE377 |
| Pioglitazone | 1.97±0.17 | 0.87±0.41 | A: ARG408, ASP405 |
| Ruxolitinib | 1.91±0.19 | 0.89±0.38 | A: GLN414, THR415, ARG408 B: PHE377, TYR369, TYR365, PHE374 |
| Perphenazine | 2.01±0.15 | 0.87±0.38 | A: ARG408, THR415 B: ASN388, TYR365, PHE338 |
| Zolmitriptan | 2.24±0.16 | 1.07±0.54 | LYS417, GLN414 B: PRO384, PHE377 |
| Pemetrexed | 1.95±0.18 | 0.88±0.41 | A: ASP405, GLN409, LYS417, ARG408 B: ALA372, ALA363, LEU387, PHE374 |
| Umeclidinium | 1.97±0.20 | 0.94±0.43 | B: PHE377, TYR365, PHE392, PHE342 |
| Ketoconazole | 1.91±0.173 | 0.86±0.39 | A: LYS417, B: PHE377, TYR365 |
| Chlorthalidone | 2.18±0.19 | 1.06±0.59 | A: ASP420, ARG408, LYS417, 409 B: TYR369, PHE374 |
| Levemifolic acid | 1.97±0.212 | 0.918±0.42 | A: ASP405, ARG408, LYS417 B: PHE374, LEU368, ALA372, PHE392, TYR369 |
| Vilazodone | 1.96±0.15 | 0.85±0.39 | A: GLU406, GLN409 B: ALA372, TYR369, PHE392 |
| Pralatrexate | 1.91±0.16 | 0.90±0.40 | A: GLU406, GLN409, ARG408, LYS417 B: PHE374, ALA372, PHE377 |
| Capecitabine | 1.98±0.136 | 0.87±0.38 | A: GLN414, ARG408, THR415 |
| Olodaterol | 2.094±0.19 | 0.880±0.40 | A: ASP405, LYS417, GLU406, THR415, ARG408 B: PHE377, PHE374 |
| Ibutilide | 2±0.164 | 0.89±0.45 | B: ALA372, TYR369, PHE392 A: LYS417, GLN409 |
RMSD=Root-mean-square deviation, CΑ RMSF=Calculatig root mean square fluctuation, LA=Linoleic acid