Table 4. Comparison of virtual and in vitro results for the peptide analogs.
| Analogs | Total binding energy | In vitro binding | Agonistic response | Antagonistic response |
|---|---|---|---|---|
| hSCT | -11.53 | Present | Present | Absent |
| Analog 1 | +7465.64 | Unstable | Absent | Absent |
| Analog 2 | > +1387.81 | Unstable | Absent | Absent |
| Analog 3 | > +1387.81 | Unstable | Absent | Absent |
| Analog 4 | > +12.18 | Unstable | Absent | Absent |
| Analog 5 | - | Unstable | Absent | Absent |
| Analog 6 | +12.30 | Unstable | Absent | Absent |
| Analog 7 | - | Unstable | Absent | Absent |
| Analog 8 | +4.69 | Unstable | Absent | Absent |
| Analog 9 | - | Unstable | Absent | Absent |
| Analog 10 | - | Unstable | Absent | Absent |
| Analog 11 | >1387.81 | Unstable | Absent | Absent |
| Analog 12 | - | Unstable | Absent | Absent |
| Analog 13 | +1010.29 | Unstable | Absent | Absent |
| Analog 14 | >+10.24 | Unstable | Absent | Absent |
| Analog 15 | -10.21 | Present | Present | Absent |
| Analog 16 | -1.38 | Absent | Absent | Absent |
| Analog 17 | +14.45 | Absent | Absent | Absent |
| Analog 18 | +4.23 | Absent | Absent | Absent |
| Analog 19 | >+77.89 | Unstable | Absent | Absent |
| Analog 20 | >+3541.03 | Unstable | Absent | Absent |
| Analog 21 | Unstable | Absent | Absent |
The analogs containing Nt and Ct modifications were screened for virtual interactions and exhibit affinity for the active receptor model, whereas in the in vitro assay with the receptor in the resting state, the analogs fail to bind or activate the receptor. Model of analog 5, 7, 9, 10 and 12 were not modeled due to unavailability of a template with non-standard amino acids.