Table 1 Protein-ligand interaction of commercial and natural compounds against MARV VP40.
Compounds | Hydrophobic bonds | Hydrogen bonds | Salt bridge | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
Residue | Distance (Å) | Ligand atom | Protein atom | Residue | Distance (Å) | Residue | Distance (Å) | Ligand group | Ligand atom | ||
H-A | H-D | ||||||||||
Procyanidin | Ile102, Pro148, Arg150, Arg153, Arg194, Ser315 | 3.64, 3.61, 3.63, 3.83, 2.96 | 20, 17, 14, 24, 23 | 445, 893, 1343, 1349, 1925 | Ile102, Pro148, Arg150, Arg153(x2), Arg194(x2), Ser315(x3) | 3.23, 1.74, 2.61, 2.23, 2.23, 2.7, 2.92, 3.58, 2.26, 2.83 | 3.99, 2.69, 2.98, 3.06, 3.06, 3.18, 3.36, 4.07, 3.21, 3.77 | 0 | 0 | 0 | 0 |
Estradiol benzoate | Pro99, Phe159, Trp193, Pro195, Pro216, Val219, Val287, Gln290 | 3.6, 3.64, 3.69, 3.66, 3.37, 3.89, 3.76, 3.49 | 2, 9, 24, 24, 3, 24, 23, 10 | 399, 869, 1149, 1167, 1325, 1346, 1883, 1912 | Gln157 | 3.12 | 4.09 | Arg194 | 4.94 | Carboxylate | 26, 27 |
0 indicates absence of interaction or value | |||||||||||
