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Vina and MedusaDock outputs for complex of native and mutant Spikes with Arbidol and Isotretinoin.
| Spike | Compund | MedusaDock score (kcal/mol) | Vina score (kcal/mol) | Inerface residues |
|---|---|---|---|---|
| Native | Arbidol | −12.3 | −4.9 | Thr723, Thr724, Glu725, Lys1028, Phe1042, Lys1045 |
| Isotretinoin | −14.6 | −6.5 | Phe329, Leu335, Val362, Cys525, Pro527, Lys528, Lys529, Ser530 | |
| Mutant | Arbidol | −10.9 | −4.6 | Ala1018, Asn1021, Leu1022, Phe1040 |
| Isotretinoin | −12.1 | −5.8 | Leu333, Phe336, Val360, Val365, Pro525 |
