Submission Details
Molecule(s):
C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C
CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
CN(CCCCNC(=O)/C=C/c1ccccc1)CCCNC(=O)/C=C/c1ccccc1
Design Rationale:
At the moment, only the molecular docking approach was performed using the AutoDock Vina 1.1.2 algorithm, considering partial flexibility in the receiver and all degrees of rotational freedom in the ligand. The .pdb file contains the 63 phytochemical structures of the Amazonian Flora that have a great anti-inflammatory potential and that could minimize the symptoms of COVID-19. Our fear is about the specificity of interaction, as we do not know if they are in fact efficient in modulating viral receptors.
Download PDB File