TABLE 2.
Comparative analysis of HCQ, catechin, catechin gallate, epicatechin 3‐O‐gallate, epigallocatechin, epigallocatechin 3‐gallate, gallocatechin, gallocatechin gallate, TFMG and TFDG binding with ACE2 and nCoV2 through MD using Patchdock and Autodock
| S. No. | Compound | Patchdock ACE value with nCoV2 (area in Å2) | Autodock | |
|---|---|---|---|---|
| Binding energy (Ki value in μmol) | Ligand efficiency | |||
| 1 | HCQ | −293.32 (616.90) | −3.64 (2.14) | −0.16 |
| 2 | Catechin | −266.41 (525.20) | −4.23(799.34) | −0.2 |
| 3 | Catechin gallate | −393.05 (732.90) | −4.16 (885.65) | −0.13 |
| 4 | Epicatechin 3‐O‐gallate | −308.25 (689.60) | −3.55 (2.51) | −0.11 |
| 5 | Epigallocatechin | −270.01 (523.40) | −3.94 (1.29) | −0.18 |
| 6 | Epigallocatechin 3‐gallate | −407.58 (723.90) | −2.98 (6.54) | −0.09 |
| 7 | Gallocatechin | −274.72 (471.40) | −4.76 (322.09) | −0.22 |
| 8 | Gallocatechin gallate | −364.16 (722.70) | −3.79 (1.67) | −0.11 |
| 9 | TFMG | −434.42 (906.20) | −6.72 (11.9) | −0.13 |
| 10 | TFDG | −465.17 (1034.60) | −1.85 (44.19) | −0.06 |
Note: Bold values are highly significant rather than low significant value in HCQ (−293.32).