Table 4.
Molecular interactions of some selected phytochemical components of T. vulgaris and O. gratissimum with pro-inflammatory cytokines
| Cytokines | Phytocompounds | Zinc15 ID | Binding score (kcal/mol) | Interacting residues |
|---|---|---|---|---|
| IL-1 | ||||
| Caryophyllene oxide | 2039864 | −5.45±0.05 a | Leu113, Ser125, Phe128, Pro129, Gly130, Phe132 | |
| Cymene | 968246 | −4.85±0.05 b | Leu113, Glu124, Pro129, Gly130, Phe132 | |
| Eugenol | 1411 | −4.80±0.00 b | Leu113, Tyr111, Glu124, Pro129, Gly130 | |
| Cis-ocimene | 1531619 | −3.70±0.00 c | Glu124, Pro129, Gly130, Phe132 | |
| Terpinene | 967594 | −4.45±0.05 d | Glu124, Pro129, Gly130, Phe132 | |
| Thymol | 967597 | −4.80±0.01 b | Leu113, Glu124, Pro129, Phe132 | |
| IL-6 | ||||
| Caryophyllene oxide | 2039864 | −5.50±0.00 a | Glu23, Ile25, Asp26, Lys27, Arg182 | |
| Cymene | 968246 | −4.43±0.03 b | Leu19, Ser22, Glu23, Asp26, Lys27 | |
| Eugenol | 1411 | −4.77±0.03 c | Val96, Pro141, Ala145, Leu148 | |
| Cis-ocimene | 1531619 | −3.80±0.00 d | Val96, Ala145, Leu148, | |
| Terpinene | 967594 | −4.20±0.06 e | Lys27, Tyr31, Val96 | |
| Thymol | 967597 | −4.70±0.10 c | Leu92, Glu95 | |
| TNF-α | ||||
| Caryophyllene oxide | 2039864 | −5.15±0.15 a | Phe74, Ile103, Ser105, Gln107, Val112, Leu114, Ala138, Phe139, Gln140, Leu141, Phe169 | |
| Cymene | 968246 | −4.80±0.00 b | Ala30, Phe169 | |
| Eugenol | 1411 | −4.35±0.05 c | Ala30, His32, Phe53, Tyr76, Phe169 | |
| Cis-ocimene | 1531619 | −3.80±0.00 d | Ala30, Tyr76, Phe169 | |
| Terpinene | 967594 | −4.15±0.05 e | Ala30, His32, Phe53, Phe169 | |
| Thymol | 967597 | −4.55±0.05 f | Ala30, Tyr76, Phe169 | |
| IL-8 | ||||
| Caryophyllene oxide | 2039864 | −5.10±0.10 a | His16 | |
| Cymene | 968246 | −5.55±0.05 b | His16 | |
| Eugenol | 1411 | −5.55±0.05 b | His16 | |
| Cis-ocimene | 1531619 | −5.10±0.10 a | His16 | |
| Terpinene | 967594 | −5.05±0.05 a | His16 | |
| Thymol | 967597 | −5.30±0.10 c | His16, Lys62 | |
| CCL-2 | ||||
| Caryophyllene oxide | 2039864 | −4.60±0.10 a | Ile20, Ser21, Asp62, Trp59, Ser63 | |
| Cymene | 968246 | −5.60±0.20 b | Ile20, Val22, Leu25, Ala53, Trp59, Val60 | |
| Eugenol | 1411 | −5.45±0.25 b | Ile20, Leu25, Ser27, Phe43, Ile51, Ala53, Val60, Ser63, Leu67 | |
| Cis-ocimene | 1531619 | −4.70±0.00 a | Ile20, Arg24, Leu25, Ile51, Trp59 | |
| Terpinene | 967594 | −4.80±0.10 a | Leu25, Ala53, Trp59, Val60 | |
| Thymol | 967597 | −5.05±0.05 c | Thr16, Il20, Arg24, Thr45, Val47, Ile51, Trp59 | |
a–f:
Values with different superscripts are significantly different at p<0.05.