Table 3. Docking Scoresa of Imidazo[1,2-a]pyridin-3-yl Derivatives 4(a-o) Docked with Farnesyl Diphosphate Synthase Target Selected for Screening.
| compound name | MolDock score | rerank score (kJ/mol) | interaction energy (kJ/mol) | steric | HBond (kJ/mol) |
|---|---|---|---|---|---|
| 4(a) | –121.070 | –46.2331 | –129.523 | –125.412 | –4.12665 |
| 4(b) | –116.882 | –86.3746 | –127.038 | –123.787 | –3.25102 |
| 4(c) | –119.894 | –92.4212 | –131.989 | –126.252 | –5.73747 |
| 4(d) | –121.378 | –92.2706 | –133.879 | –130.228 | –3.65058 |
| 4(e) | –116.694 | –86.3413 | –126.942 | –123.758 | –3.18489 |
| 4(f) | –124.997 | –82.7741 | –139.449 | –130.422 | –11.7324 |
| 4(g) | –136.382 | –97.9987 | –148.481 | –139.207 | –9.27341 |
| 4(h) | –121.380 | –91.9035 | –131.591 | –129.897 | –5.74383 |
| 4(i) | –115.326 | –78.1772 | –126.461 | –119.791 | –6.66971 |
| 4(j) | –123.665 | –94.6358 | –134.444 | –128.501 | –5.94368 |
| 4(k) | –145.600 | –107.580 | –149.188 | –136.328 | –12.8601 |
| 4(l) | –126.914 | –97.9745 | –138.142 | –133.722 | –8.41212 |
| 4(m) | –117.557 | –89.4801 | –128.437 | –124.994 | –3.44365 |
| 4(n) | –125.239 | –94.7880 | –136.104 | –132.444 | –3.65975 |
| 4(o) | –125.450 | –87.6107 | –135.379 | –124.855 | –10.5236 |
| minodronic acid | –111.023 | –88.7053 | –117.088 | –97.5360 | –19.5515 |
a
MolDock score, rerank score, protein–ligand interaction, H-bond, and steric score.