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Results of focused and blind docking of boldine and N-Benzylsecoboldine (BSB) with telomerase. (HB: hydrogen bonding; EB: energy of binding; Ki: Inhibitory constant).
| Focused Docking | Blind Docking | |||
|---|---|---|---|---|
| Boldine | BSB | Boldine | BSB | |
| Ki (μM) | 9.15 | 0.22108 | 9.15 | 0.130 |
| Binding Energy (kJ/mol) | −6.87 | −9.08 | −6.64 | −9.39 |
| Number of Hydrogen Bonds | 3 | 1 | 1 | 2 |
| Amino Acids | Ala255 Asn369 Lys372 |
Ile252 | Arg181 | Arg181 Pro180 |
| RMSD (Å) | 84.54 | 81.53 | 72.13 | 73.82 |
