Table 5. Docking Scoresa of Imidazo[1,2-a]pyridin-3-yl Derivatives 4(a-o) Docked with Phosphodiesterase 3B Target Selected for Screening.
| compound name | MolDock score | rerank score (kJ/mol) | interaction energy (kJ/mol) | steric | HBond (kJ/mol) |
|---|---|---|---|---|---|
| 4(a) | –108.136 | –32.3135 | –125.473 | –118.475 | –6.99816 |
| 4(b) | –111.562 | –78.3614 | –120.628 | –116.517 | –4.11087 |
| 4(c) | –119.362 | –89.9521 | –128.679 | –124.015 | –4.66410 |
| 4(d) | –116.080 | –79.6175 | –125.506 | –120.981 | –4.52482 |
| 4(e) | –111.031 | –77.0171 | –120.362 | –116.213 | –4.14992 |
| 4(f) | –118.320 | –83.1092 | –128.576 | –119.230 | –9.34526 |
| 4(g) | –130.663 | –98.3234 | –141.452 | –132.962 | –8.49026 |
| 4(h) | –109.303 | –73.0475 | –118.408 | –114.611 | –3.79774 |
| 4(i) | –115.557 | –85.9591 | –123.242 | –119.762 | –3.48020 |
| 4(j) | –118.900 | –87.8734 | –126.795 | –120.784 | –6.01043 |
| 4(k) | –128.312 | –81.8875 | –132.019 | –122.726 | –9.29270 |
| 4(l) | –116.616 | –65.0245 | –127.611 | –118.031 | –9.58031 |
| 4(m) | –115.537 | –85.9622 | –123.216 | –119.743 | –3.47298 |
| 4(n) | –126.841 | –94.7604 | –130.499 | –122.702 | –7.79698 |
| 4(o) | –125.361 | –94.0195 | –131.192 | –126.334 | –8.55344 |
| olprinone | –105.404 | –82.9526 | –116.144 | –112.107 | –4.03755 |
a
MolDock score, rerank score, protein–ligand interaction, H-bond, and steric score.