Table 1.
Important results: Important residues of the 2009 H1N1 neuraminidase from the molecular docking and molecular dynamics (MD) simulations.
| Inhibitors | Hydrogen bonding–related residues | Non-bonding contact-related residues |
|---|---|---|
| 1(A) | Trp179, Thr226, Asn295 | Tyr402 |
| 2(A) | Glu277, Asn295 | Null |
| 3(A) | Glu119, Asn295 | Null |
| 4(B) | Glu119, Ser180, Glu228, Asp294, Val346 | Null |
| 5(B) | Val346 | Null |
| 6(B) | Arg152, Glu228, Glu277 Asn295 | Null |
| 7(B) | Asn295 | Trp179, Ile223 |
| 8(B) | Glu119, Ser180, Glu228, Asp294, Val346 | Null |
| 9(B) | Arg152, Glu228, Val346 | Null |
| 10(B) | Ser180, Thr226, Glu228, Asp294 | Null |
| 11(B) | Glu228, Glu277 | Null |
| 12(B) | Asp151, Glu277, Asn325, Val346, Ser366 | Null |
| 13(B) | Trp179, Asn295 | Null |
| 14(A) | Asn295 | Null |
| 15(B) | Arg152, Trp179, Asn295 | Null |
| 16(B) | Glu119, Asp151, Ser366, Ser367, Tyr402 | Ile223, Arg368 |
| 17(B) | Trp179 | Null |
| 18(B) | Asp151, Arg152, Asn344 | Null |
| 19(B) | Asp151, Trp179, Glu228, Asn295 | Pro326 |
| 20(B) | Arg152, Trp179, Ser247, Glu277 | Null |
A: 2,3-dihydrobenzofuran backbone and B: 5,7-dihydroxychromen-4-one backbone.