Table 1.
Estimated conventional and expansive docking scores (in kcal/mol), 2D chemical structures, and origin/usage for most promising potent toxins towards SARS-CoV-2 Mpro a.
| Compound Name/Code | Origin/Usage b | Chemical Structure | Docking Score (kcal/mol) |
Compound Name/Code | Origin/Usage b | Chemical Structure | Docking Score kcal/mol) |
||
|---|---|---|---|---|---|---|---|---|---|
| Conv. c | Exp. d | Conv. c | Exp. d | ||||||
| XF7 |
|
−9.1 | −9.5 | T3D2324 | Industrial/workplace toxin |
|
−9.2 | −9.9 | |
| T3D2489 | Insect toxin (Egyptian solitary wasp) |
|
−11.7 | −11.7 | T3D2680 | Synthetic compound (anticholesteremic agent) |
|
−9.8 | −9.9 |
| T3D2672 | Marine toxin (Mytilus edulis) |
|
−11.3 | −11.6 | T3D2884 | Synthetic compound (antineoplastic agent) |
|
−9.8 | −9.9 |
| T3D2378 | Industrial/workplace toxin |
|
−11.2 | −11.2 | T3D4082 | Plant toxin (Veratrum californicum) |
|
−9.8 | −9.8 |
| T3D2807 | Synthetic compound (anti-anxiety agent) |
|
−10.9 | −10.9 | T3D2694 | Food toxin (antihypoparathyroid agent) |
|
−9.7 | −9.8 |
| T3D2825 | Synthetic compound (antihypertensive agent) |
|
−10.9 | −10.9 | T3D2871 | Food toxin (antipsychotic agent) |
|
−9.7 | −9.8 |
| T3D2874 | Synthetic compound (anti-allergic agent) |
|
−10.8 | −10.9 | T3D4050 | Plant toxin (Solanum chacoense) |
|
−9.6 | −9.8 |
| T3D2938 | Synthetic compound (anti-allergic agent) |
|
−10.5 | −10.8 | T3D2536 | Animal toxin (B. rubescens, B. marinus) |
|
−9.6 | −9.8 |
| T3D2913 | Synthetic compound (antipsychotic agent) |
|
−10.5 | −10.8 | T3D2933 | Synthetic compound (antipsychotic agent) |
|
−9.6 | −9.7 |
| T3D4084 | Plant toxin (genus Veratrum) |
|
−10.2 | −10.6 | T3D4051 | Marine toxin (Tiostrea chilensis) |
|
−9.5 | −9.7 |
| T3D2727 | Synthetic compound (antineoplastic agent) |
|
−10.1 | −10.5 | T3D2527 | Animal toxin (genus Dendrobates and genus Phyllobates) |
|
−9.5 | −9.7 |
| T3D2460 | Synthetic compound (vasoconstrictor agent) |
|
−10.1 | −10.2 | T3D0233 | Synthetic compound (pesticide) |
|
−9.5 | −9.7 |
| T3D2750 | Synthetic compound (vasoconstrictor agent) |
|
−10.0 | −10.2 | T3D2910 | Synthetic compound (cholinesterase inhibitor) |
|
−9.5 | −9.6 |
| T3D2801 | Synthetic compound (psychotropic drug) |
|
−10.0 | −10.1 | T3D2863 | Synthetic compound (anti-HIV agent) |
|
−9.5 | −9.6 |
| T3D4083 | Plant toxin (genus Veratrum) |
|
−9.9 | −10.1 | T3D2535 | Animal toxin (B. gargarizans) |
|
−9.4 | −9.6 |
| T3D2939 | Synthetic compound (vasoconstrictor agent) |
|
−9.8 | −10.0 | T3D4232 | Bacterial toxin (cyanobacteria) |
|
−9.3 | −9. 6 |
| T3D2143 | Industrial/workplace toxin |
|
−9.8 | −10.0 | |||||
a Data sorted according to the expensive docking scores. b Taken from T3DB website 25. c Conv. stands for the conventional docking computation. d Exp. stands for the expensive docking estimation.