Table 3 C-Docker protocol settings for 4COO and 3COG with Simvastatin (Standard)
Protocol | Setting |
|---|---|
Input receptor | 5HT, BDNF, CREB, IL-1β, and TrkB |
Input ligands | Bromelain |
Top hits | 10 |
Pose cluster radius | 0.1 |
Random conformations | 10 |
Dynamics steps | 1000 |
Dynamics target temperature | 1000 |
Include electrostatic interactions | TRUE |
Orientations to refine | 10 |
Maximum bad orientations | 800 |
Orientation vdW energy Threshold | 300 |