Table 2.
Comparison of oseltamivir, zanamivir, laninamivir and peramivir energy binding to different influenza viruses based on the docking scores
| Cpd. No. | Neuraminidase model | Docking score (Kcal/mol) | No. of hydrogen bonds | Amino acids involved in bindingg |
|---|---|---|---|---|
| Oseltamivir | H7N9a | −82.94 | 7 | R118, E119, R152, R292(2), R371(2) |
| H7N9-R292Kb | −82.09 | 7 | R118, K292(2), R371(2), E276, N294 | |
| H5N1c | −86.30 | 9 | R118, E119, D151, R152, R273, R292(2), R371(3) | |
| H5N1-N294Sd | −82.96 | 7 | R118(4), Q136, R156, R371 | |
| H1N1-H274Ye | −83.79 | 9 | R118, E119, D151, R152, R294(2), R371(3) | |
| pH1N1f | −86.24 | 9 | R118, E119, D151, R152, R292(2), R371(3) | |
| pH1N1-H274Yg | −86.00 | 9 | R118, E119, D151, R152, R292(2), R371(3) | |
| Zanamaivir | H7N9 | −97.01 | 14 | D151, R292(6), R371(4), N294, N347, Y406 |
| H7N9-R292K | −96.55 | 10 | R118, K292(2), R371, D151(2), W17(82), E276(2) | |
| H5N1 | −100.23 | 17 | R118, R292(4), R371(3), D151, 347Y, S180, E227, E276(2), E277, Y347, Y406 | |
| H5N1-N294S | −95.49 | 15 | E119, W178(2), E227, E276, E277, R292(2), R371(5), Y347, Y406 | |
| H1N1-H274Y | −101.02 | 18 | R118, D151(3), W178(2), E277(2), E277, R294(4), N294(3), R371(2) | |
| pH1N1 | −102.44 | 11 | R118, R292, R371(2), D151(3),W178(2), E277, E278 | |
| pH1N1-H274Y | 99.93 | 21 | R118(2), E119, D151, S180(2) T225, E227, E276, E277, R292(6), R371(2), Y406(3) | |
| Peramivir | H7N9 | −110.92 | 9 | R152(2), W178, E227(2), R292, R371(2), Y406 |
| H7N9-R292K | −105.12 | 10 | R118(2), D151, R152, W178, E227, R371(3) | |
| H5N1 | −112.43 | 13 | R118(2), D151, R152, W178(2), E227(2), R292(2), R371(3) | |
| H5N1-N294S | −111.36 | 9 | E119(2), R156(2), R292(2), R371(2), Y406 | |
| H1N1-H274Y | −107.41 | 10 | R152(2), W178(2), R292(2), R371, Y406, E227 | |
| pH1N1 | −111.82 | 13 | R118(2), D151, R152(2), E227(2), E 276, R292(2), R371(3) | |
| pH1N1-H274Y | −109.89 | 7 | R152, W178, E228, R292(2), R371, Y406 | |
| Laninamivir | H7N9 | −107.12 | 13 | R118, E119, D151, R152(2), W178(2), E277(2), R292(2), R371(2) |
| H7N9-R292K | −100.10 | 12 | R118, E119, D151, R152, W178(2), E227, K292(4), R371 | |
| H5N1 | −111.83 | 13 | R118, D151(2), R152, W178(2), E277(2), R292(2), Y347, R371, Y406 | |
| H5N1-N294S | −99.65 | 13 | R118(2), R152, R156(2), W178(2), E227, E277(2), R292(2), R371 | |
| H1N1-H274Y | −106.46 | 11 | R118, D151(2), R152, W178(2), E276, R292(3), R371 | |
| pH1N1 | −111.13 | 11 | R118, D151(2), R152, W178(2), E277, R292(2), R371(2) | |
| pH1N1-H274Y | −111.49 | 12 | R118, D151(2), R152(2), W178(2), E277, R292(2), R371(2) |
aKC853765 A/Hangzhou/1/2013/H7N9
bAGL95090.1/A/Taiwan/S02076/2013/H7N9 R292 K mutant strain
cABM68050/A/Egypt/12374-NAMRU3/2006/H5N1
dEF222323 A/Egypt/14724-NAMRU3/2006/H5N1 N294S mutant strain
eACU44276/A virus A/Arkansas/01/2009/H1N1 H274Y mutant strain
fADX96519/A/California/WRAIR1507P/2009/H1N1 pandemic strain
gAGI52649/A/North Carolina/59/2009/H1N1 pandemic H274Y mutant strain
hNumber between brackets denotes the number of bonds between the drug and the amino acid that exceeded a single bond