Table 6. Molecular Interactions Analyses of Imidazo[1,2-a]pyridin-3-yl Derivatives 4(a-o) and Standard Drug with Phosphodiesterase 3B Target.
| compound name | interaction | bond energy(kJ/mol) | bond length (Å) |
|---|---|---|---|
| 4(a) | Ser 857 (O)–N (12) | –2.50000 | 3.04544 |
| Asn 860 (O)–O (24) | –0.12746 | 3.57007 | |
| Asn 860 (N)–O (24) | –1.87070 | 2.82732 | |
| Ser 864 (O)–O (24) | –2.50000 | 2.79733 | |
| 4(b) | Ser 857 (O)–N (12) | –2.50000 | 2.79195 |
| Asn 860 (N)–O (23) | –0.84588 | 2.79866 | |
| His 873 (N)–O (24) | –0.76499 | 3.44700 | |
| 4(c) | Ser 857 (O)–N (12) | –2.16410 | 3.16718 |
| Leu 872 (O)–O (25) | –2.50000 | 2.73473 | |
| 4(d) | Ser 857 (O)–N (12) | –2.50000 | 2.80191 |
| Asn 860 (N)–O (23) | –0.84081 | 2.71526 | |
| His 873 (N)–O (24) | –1.18401 | 3.36320 | |
| 4(e) | Ser 857 (O)–N (12) | –2.50000 | 2.80803 |
| Asn 860 (N)–O (23) | –0.85524 | 2.76409 | |
| His 873 (N)–O (24) | –0.79468 | 3.44106 | |
| 4(f) | Ser 857 (O)–N (12) | –2.50000 | 3.04756 |
| Ser 864 (O)–N (25) | –1.84526 | 3.23095 | |
| Ser 864 (O)–O (27) | –2.50000 | 2.60137 | |
| His 873 (N)–O (24) | –2.50000 | 2.92871 | |
| 4(g) | Ser 857 (O)–N (12) | –2.40937 | 3.11813 |
| Ser 864 (O)–N (25) | –2.42875 | 3.11425 | |
| Asn 860 (N)–O (26) | –1.15490 | 3.33927 | |
| Ser 864 (O)–O (27) | –2.49723 | 2.59967 | |
| 4(h) | Ser 857 (O)–N (12) | –2.50000 | 2.86090 |
| Asn 860 (N)–O (23) | –0.87540 | 2.75165 | |
| His 873 (N)–O (24) | –0.42234 | 3.51553 | |
| 4(i) | Ser 857 (O)–N (12) | –2.49607 | 3.10079 |
| Asn 860 (N)–O (23) | –0.98413 | 2.66454 | |
| 4(j) | Ser 857 (O)–N (12) | –2.50000 | 3.07232 |
| Asn 860 (N)–O (23) | –1.01043 | 2.65725 | |
| Leu 872 (O)–O (26) | –2.50000 | 2.75209 | |
| 4(k) | Ser 857 (O)–N (12) | –2.50000 | 2.64745 |
| Asn 860 (N)–O (23) | –0.69619 | 2.81216 | |
| Ser 864 (O)–N (26) | –2.50000 | 2.71435 | |
| Asn 860 (N)–O (28) | –2.48162 | 3.10368 | |
| Ser 864 (O)–O (28) | –0.03093 | 2.31362 | |
| His 873 (N)–O (24) | –1.08396 | 3.38321 | |
| 4(l) | Ser 857 (O)–N (12) | –2.50000 | 2.89671 |
| Asn 860 (N)–O (23) | –0.86219 | 2.61278 | |
| Ser 857 (O)–O (26) | –1.98567 | 3.20287 | |
| Ser 857 (O)–O (26) | –2.50000 | 2.61160 | |
| His 873 (N)–O (24) | –0.91767 | 3.41647 | |
| His 873 (N)–O (26) | –0.81479 | 3.43704 | |
| 4(m) | Ser 857 (O)–N (12) | –2.50000 | 3.09672 |
| Asn 860 (N)–O (23) | –0.97299 | 2.64190 | |
| 4(n) | Asn 860 (N)–N (11) | –0.02900 | 3.52202 |
| Ser 857 (O)–N (12) | –2.50000 | 3.01701 | |
| Asn 860 (N)–O (24) | –0.27708 | 2.92932 | |
| Tyr 844 (O)–O (26) | –2.49089 | 2.59891 | |
| His 853 (N)–O (26) | –2.50000 | 3.06206 | |
| 4(o) | Asn 860 (N)–N (11) | –0.08751 | 3.51567 |
| Ser 857 (O)–N (12) | –1.47668 | 3.30466 | |
| Asn 860 (N)–O (24) | –0.14193 | 2.46943 | |
| Tyr 844 (O)–N (26) | –2.50000 | 2.60095 | |
| His 853 (N)–N (26) | –2.50000 | 3.02081 | |
| Tyr 844 (O)–O (27) | –1.84732 | 2.08756 | |
| olprinone | Ser 857 (O)–N (8) | –1.53755 | 3.29249 |
| Ser 864 (O)–O (15) | –2.50000 | 3.08748 |