TABLE 2.
Binding affinities of the EO components with the RBD of S protein along with the H-bond and hydrophobic interactions made with the amino acid residues. EO components with better binding affinities are represented in bold.
| Compound name | Binding affinity (kcal/mol) | H-bond interactions | Hydrophobic interactions |
|---|---|---|---|
| α-Terpinene | −4.3 | — | Tyr449, Tyr451, Tyr453, Leu455, Phe456, Leu461, Ile468, Thr470, Ile472 |
| Anethole | −4.8 | — | |
| Camphene | −4.4 | — | |
| Carvacrol | −4.9 | Ser459 | |
| Caryophyllene | −4.7 | — | |
| Cinnamaldehyde | −4.6 | Tyr473 | |
| Cinnamyl acetate | −4.7 | Arg454 | |
| Citral | −4.0 | Ser459 | |
| Citronellal | −4.4 | Ser459 | |
| Citronellol | −4.4 | Arg454 | |
| Cuminal | −4.9 | Arg457, Ser459 | |
| Estragole | −4.7 | Arg457 | |
| Eucalyptol | −4.2 | Lys458 | |
| Eugenol | −4.9 | Arg457, Phe456 | |
| Fenchol | −4.6 | — | |
| Geraniol | −4.6 | Arg454, Phe456 | |
| Limonene | −4.6 | — | |
| Linalool | −4.7 | Asp467, Ser469 | |
| Menthol | −5.0 | — | |
| Myrtanol | −5.3 | Ser459, Lys458 | |
| Ocimene | −4.0 | — | |
| p-Cymene | −4.8 | — | |
| Pinocarveol | −5.0 | Ser469 | |
| Pulegone | −4.8 | Ser459 | |
| Sabinene | −4.3 | — | |
| Sylvestrene | −5.1 | — | |
| Terpinen-4-ol | −4.8 | Arg457, Asp467 | |
| Thujene | −4.8 | — | |
| Thymol | −5.4 | Arg457, Phe456 | |
| Zingiberene | −5.2 | — |