Table 6 MolDock score, H-bond energies and amino acid residues of the design analogues, kotalanol and acarbose
Ligands | MolDock score (kJ/mol) | H-bond energies (kJ/mol) | Conventional H-bond | Carbon-H bond | Pi-sulfur | Alkyl | Pi- alkyl | Pi-cation | Pi-sigma | Attractive charge | Pi-donor H-bond |
|---|---|---|---|---|---|---|---|---|---|---|---|
A1 | − 187.2 | − 5.05 | Ser288 Ile523 Lys776 Phe535 Leu286 | Phe522, Lys534 | Met567 | Pro284, Pro566 | Ala285, Arg520, Lys534, Pro287 Ala537 | – | – | – | – |
A2 | − 164.4 | − 6.20 | Ser288 Ile523 Leu286 Arg520 | Pro28 Phe522 Lys776 Lys534 | Arg283 Pro284, Pro566 | His645 Ala285 Arg520 Lys776, Ala285, Pro287 Met567 | Lys776 | – | – | – | |
A3 | − 166.9 | − 9.87 | Arg283 Leu286 | Phe522, Lys776, Lys534 | Pro284, Pro566 | Ala285 Arg520 Lys776 Pro287 | – | Ala285 | – | – | |
A4 | − 196.1 | − 10.67 | Ser288 Lys776 Met567 Gly533 Leu286 Phe535 | Ser288, Ile565, Pro566 | Met567 | Leu286, Arg520 | His645 Ala285 Arg520 Pro287 Ala537 Pro566 Lys776 | – | – | – | – |
A5 | − 192.4 | − 7.55 | Pro287 Ser288 Lys776 Arg283 Pro284 | Pro287, Phe522 | Pro284, Pro566 | Ala285 Arg520 Ile523, Lys534 Pro287 Met567 | – | – | – | – | |
Kotalanol | − 148.4 | − 12.24 | Ala285 Arg520 Ile523 Met567 Thr775 Lys776 | Arg520 Ala536 Phe535 His645 Asp777 Lys776 Leu286 | – | – | – | – | – | Lys776 | – |
Acarbose | − 146.6 | − 13.42 | Arg283 Arg520 Ile523 Lys534 Ser521 Asp777 Lys534 His645 | Arg283, Ile534, Lys534 Phe535, Ser288 | – | Ala285 Arg520 | – | – | – | – | His645 |