Table 4. Molecular Interactions Analyses of Imidazo[1,2-a]pyridin-3-yl Derivatives 4(a-o) and Standard Drug with Farnesyl Diphosphate Synthase Target.
| compound name | interaction | bond energy(kJ/mol) | bond length (Å) |
|---|---|---|---|
| 4(a) | Ser 205 (O)–N (11) | –1.61890 | 3.27622 |
| Ser 205 (O)–N (12) | –2.50000 | 2.61902 | |
| Arg 60 (N)–O (24) | –0.00775 | 2.29911 | |
| 4(b) | Tyr 58 (N)–O (23) | –0.01189 | 3.57803 |
| Asn 59 (N)–O (23) | –0.73913 | 2.59207 | |
| Arg 60 (N)–O (23) | –2.50000 | 2.82512 | |
| 4(c) | Tyr 58 (N)–O (23) | –0.10649 | 3.44088 |
| Asn 59 (N)–O (23) | –1.08913 | 2.58761 | |
| Arg 60 (N)–O (23) | –2.50000 | 3.09408 | |
| Ser 205 (O)–O (25) | –2.04184 | 2.54502 | |
| 4(d) | Tyr 58 (N)–O (23) | –0.09476 | 3.44893 |
| Asn 59 (N)–O (23) | –1.06219 | 2.56740 | |
| Arg 60 (N)–O (23) | –2.49363 | 3.10127 | |
| 4(e) | Tyr 58 (N)–O (23) | –0.02610 | 3.54831 |
| Asn 59 (N)–O (23) | –0.65880 | 2.55617 | |
| Arg 60 (N)–O (23) | –2.50000 | 2.82583 | |
| 4(f) | Ser 205 (O)–N (12) | –2.50000 | 3.00863 |
| Arg 60 (N)–O (24) | –0.20808 | 3.15632 | |
| Arg 60 (N)–O (24) | –1.35251 | 2.14446 | |
| Asn 59 (N)–N (25) | –0.25464 | 3.54907 | |
| Thr 63 (O)–N (25) | –2.41718 | 3.11656 | |
| Thr 63 (O)–O (26) | –2.50000 | 2.60213 | |
| Asn 59 (N)–O (27) | –2.50000 | 2.60025 | |
| 4(g) | Asn 59 (N)–O (23) | –0.57469 | 2.64989 |
| Arg 60 (N)–O (23) | –2.50000 | 2.61028 | |
| Asn 59 (N)–N (25) | –0.09783 | 3.58043 | |
| Thr 63 (O)–N (25) | –1.10088 | 3.37982 | |
| Asn 59 (N)–O (26) | –2.50000 | 2.60122 | |
| Thr 63 (O)–O (27) | –2.50000 | 2.80632 | |
| 4(h) | Arg 60 (N)–N (12) | –1.49341 | 3.04388 |
| Arg 60 (N)–O (24) | –0.84816 | 3.12660 | |
| Arg 60 (N)–O (24) | –2.02485 | 2.06714 | |
| Tyr 204 (O)–O (24) | –1.20691 | 3.35862 | |
| Ser 205 (O)–O (24) | –0.17050 | 2.32046- | |
| 4(i) | Ser 205 (O)–N (12) | –2.50000 | 2.88372 |
| Arg 60 (N)–O (24) | –2.22715 | 3.10029 | |
| Glu 93 (O)–O (24) | –1.94256 | 3.21149 | |
| 4(j) | Tyr 58 (N)–O (23) | –0.05245 | 3.51506 |
| Asn 59 (N)–O (23) | –0.99386 | 2.59110 | |
| Arg 60 (N)–O (23) | –2.50000 | 2.99640 | |
| Ser 205 (O)–O (26) | –2.39738 | 2.58769 | |
| 4(k) | Arg 60 (N)–N (12) | –1.36329 | 2.79244 |
| Arg 60 (N)–O (23) | –1.81084 | 2.55609 | |
| Tyr 204 (O)–O (23) | –0.26226 | 3.54755 | |
| Ser 205 (O)–O (23) | –2.49869 | 2.59998 | |
| Arg 60 (N)–O (27) | –2.41387 | 3.09897 | |
| Arg 60 (N)–O (27) | –2.34329 | 3.12369 | |
| Arg 113 (N)–O (28) | –1.17171 | 2.90942 | |
| Arg 113 (N)–O (28) | –0.99612 | 3.11867 | |
| 4(l) | Arg 60 (N)–N (12) | –1.53196 | 3.08287 |
| Arg 60 (N)–O (24) | –0.85461 | 3.12642 | |
| Arg 60 (N)–O (24) | –1.99573 | 2.07049 | |
| Tyr 204 (O)–O (24) | –1.22651 | 3.35470 | |
| Ser 205 (O)–O (24) | –0.11522 | 2.31383 | |
| Tyr 58 (N)–O (26) | –0.20459 | 3.10284 | |
| Asn 59 (N)–O (26) | –2.48350 | 2.75736 | |
| 4(m) | Tyr 58 (N)–O (23) | –0.01605 | 3.57054 |
| Asn 59 (N)–O (23) | –0.92761 | 2.57293 | |
| Arg 60 (N)–O (23) | –2.50000 | 2.94743 | |
| 4(n) | Tyr 58 (N)–O (23) | –0.08319 | 3.46818 |
| Asn 59 (N)–O (23) | –1.07656 | 2.57721 | |
| Arg 60 (N)–O (23) | –2.50000 | 3.08395 | |
| 4(o) | Arg 60 (N)–N (12) | –2.48607 | 3.08471 |
| Arg 113 (N)–O (23) | –1.80969 | 2.61959 | |
| Tyr 58 (N)–N (26) | –1.66976 | 3.21718 | |
| Asn 59 (N)–O (27) | –2.05854 | 3.09542 | |
| Tyr 58 (N)–O (28) | –2.49951 | 2.71332 | |
| minodronic acid | Glu 93 (O)–O (11) | –2.50000 | 2.62058 |
| Arg 60 (N)–O (15) | –2.20851 | 3.05595 | |
| Arg 60 (N)–O (15) | –2.22001 | 3.09973 | |
| Glu 93 (O)–O (16) | –2.50000 | 2.64215 | |
| Arg 113 (N)–O (16) | –0.35967 | 3.26586 | |
| Tyr 58 (N)–O (17) | –2.40243 | 2.62664 | |
| Glu 93 (O)–O (17) | –2.50000 | 2.70066 | |
| Arg 60 (N)–O (15) | –2.36085 | 3.09912 | |
| Asn 59 (N)–O (19) | –2.50000 | 2.60019 |