Table 3.
Interaction residues between targets (SARS-CoV-2 Spike, GRP78) and small molecules (EGCG, homoeriodictyol, isorhamnetin, and curcumin).
| Interaction sites | Small molecule | ||||
|---|---|---|---|---|---|
| EGCG | Homoeriodictyol | isorhamnetin | Curcumin | ||
| ATPase domain of GRP78 | Docking score | −10.2 kcal/mol | −9.0 kcal/mol | −8.8 kcal/mol | −8.2 kcal/mol |
| Residues | Gly-228, Phe-258, Gly-364, Ser-365, Ile-368, Asp-390 | Thr-38, Thr-39; Ile-61, Glu-201, Asp-224, Phe-258, Gly-228, Glu-249, Asp-249 | Thr-38, Thr-39, Ile-61, Glu-201, Asp-224, Phe-258 | Thr-39, Ile-61, Glu-201, Asp-224, Phe-258, Glu-228 | |
| GRP78 (Spike Binding Site) | Docking score | −10.5 kcal/mol | −8.1 kcal/mol | −7.2 kcal/mol | −7.7 kcal/mol |
| Residues | Ser-455, Ser-452, Glu-427, Ile-450, Ala-454, Gln-458 | Glu-427, Glu-430, Ser-448, Gln-458 | Glu-427, Gly-430, Ser-448, Gln-458 | Glu-427, Ser-425, Ile-450, Thr-441 | |
| Spike (GRP78 Binding Site) | Docking score | −10.0 kcal/mol | −7.5 kcal/mol | −7.9 kcal/mol | −7.9 kcal/mol |
| Residues | Asn-422, ASP-420, Tyr-421, Lys-417, Asn-460, Lys-464, Val-427 | Asn-420, Asp-420, Tyr-421, Lys-417 | Tyr-421, Lys-417, Pro-463, Tyr-505 | Asn-420, Asp-420, Tyr-421, Lys-417 | |
Abbreviations: EGCG, epigallocatechin gallate; GRP78, glucose-regulating protein 78; SARS-CoV-2, severe acute respiratory syndrome coronavirus 2.
The table details the hydrogen and hydrophobic links between the 2 targets and the small molecules.