Table 3.
Molecular docking interaction of carvacrol with different cancer targets.
| BE (Kcal/mol) | Ki (mM) | Residues within region of 4Å radius | H bonds forming residues bond length in Å | |
|---|---|---|---|---|
| DHFR | −6.6 | 1.44019E-05 | VAL 115.A, ALA 9.A, VAL 8.A, ILE 7.A, PHE 34.A, TYR 121.A, THR 56.A, ILE 60.A | NO |
| MTX | −11.5 | 3.66366E-09 | TYR 121.A, THR 56.A, ILE 7.A, VAL 115.A, SER 59.A, LEU 67.A, ILE 60.A, ARG 70.A, ARG 32.A, LYS 68.A, ASN 64.A, GLN 35.A, PRO 61.A, PHE 31.A, PHE 34.A, LEU 22.A, GLU 30.A, TYR 33.A, THR 136.A, ALA 9.A, VAL 8.A | 3.9 Å with ILE 7.A; 3.7 Å with GLN 35.A; 4.54 Å with GLU 30.A; 6.2 Å with ARG 70.A |
| ODC | −5.8 | 5.56262E-05 | ARG 277.A, SER 191.B, PHE 192.B, ASP 332.A, TYR 389.A, LYS 69.A, TYR 331.A | NO |
| DFMO | −5.3 | 0.000129439 | HIS 197.A, LYS 69.A, PHE 192.B, ASP 332.A, SER 200.A, ARG 188.B, TYR 331.A, ARG 277.A, SER 191.B, TYR 389.A | 4.6 Å, 4.3 Å with ASP 332.A;4.4 Å with SER 200.A; 5 Å with TYR 389.A |
| COX-2 | −6.6 | 1.44019E-05 | VAL 524.B, VAL 350.B, SER 354.B, LEU 353.B, PHE 519.B, MET 523.B, SER 531.B, TRP 388.B, TYR 386.B, ALA 528.B, LEU 385.B, GLY 527.B | 3.5 Å with GLY 527.B |
| Celecoxib | −8.7 | 4.14876E-07 | PHE 368.B, GLN 372.A, SER 121.A, TYR 374.B, LYS 532.A, PHE 371.A, ILE 124.A SER 126.A, ALA 544.B, PRO 543.B, ARG 44.A, ASP 125.A, GLN 370.A | 4.3 Å with LYS 532.A;4.2 Å with ILE 124.A; 4.3 Å with ASP 125.A |
| LOX-5 | −7.0 | 7.32811E-06 | ALA 453.A, TYR 470.A, PHE 450.A, SER 447.A, GLN 549.A, LEU 448.A, THR 545.A, ARG 370.A, VAL 243.A, ARG 457.A, ILE 454.A | 3.3 Å with ARG370.A |
| Zileuton | −6.5 | 1.70521E-05 | PRO 331.B, GLY 332.B, ILE 330.B, ASP 333.B, TYR 515.A, ARG 384.A, ARG 143.A, TRP 144.B, GLU 146.A, LEU 153.A, MET 145.A | 4.9 Å with TYR 515.A |
| HYAL | −6.5 | 1.70521E-05 | ILE 73.A, ASN 37.A, TYR 75.A, TYR 247.A, TYR 286.A, ASP 129.A, TREP 321.A, VAL 127.A, TYR 202.A | 2.72 Å with ASN 37.A |
| NAC | −4.8 | 0.000301198 | GLY 68.A, ASN 61.A, ARG 67.A, ALA 60.A, GLN 64.A, PHE 66.A, ILE 73.A, THR 72.A, MET 71.A | 3.9 Å with GLN 64.A; 2.9 Å with ILE 73.A; 4.3 Å with MET 71.A |
| CATD | −5.8 | 5.56262E-05 | TYR 15.A, ALA 13.A, GLN 14.A, ASP 33.A, PHE 131.B, SER 80.A, ILE 134.B, TYR 78.A, VAL 31.A, GLY 233.B | 4.6 Å with SER 80.A |
| Pep A | −8.9 | 2.9594E-07 | PRO 312.D, TYR 205.D, ILE 134.D, THR 232.D, VAL 31.C, PHE 131.D, TYR 15.C, GLN 14.C, ALA 13.C, ASP 323.D, SER 235.D, MET 307.D, ASP 231.A, THR 233.D, SER 80.C, GLY 233.D, ASP 33.C, GLY 79.C, ILE 320.D, TYR 78.C, ILE 229.D, ILE 311.D, GLY 35.C | 3.4 Å, 4.1 Å with SER 80.C; 4.7 Å, 4.9 Å with THR 233.D |
DHFR, Dihydro folate reductase; MTX, Methotrexate; ODC, Ornithine decarboxylase; DFMO, α-difluoro methyl ornithine; COX-2, Cyclooxygenase 2; LOX-5, Lipoxygenase 5; HYAL, Hyaluronidase; NAC, N-acetyl cysteine; CATD, Cathepsin D; Pep A, Pepstatin A; BE, Binding energy; Ki, Inhibition constant.