Table 4.
Interacting amino acid residues and E- total of xanthine derivatives with three different target proteins (6LZG, 6M3M and 6LU7) of SARS CoV-2
| Receptors | Ligands | E total (kcal mol−1) | Interacting amino acids | |
|---|---|---|---|---|
| H-bonding | Protein–ligand interaction | |||
| 6LZG | Caffeine/thiene | − 4.8 | ARG 127, LYS 128, SER 139 (strong) | SER 129, ASP 137, SER 139 GLY 141, TYR 143 |
| Methylxanthine | − 5.3 | ARG 124, LYS 128, GLU 141, (strong) | ARG 127, SER 129, ASP 137, THR 140, PRO 161, TYR 143 | |
| Theobromine | − 4.9 | SER 139 (strong) | ARG 124, PHE 126, ARG 127, LYS 128, SER 139, GLU 141, THR 143, PRO 161 | |
| Theophylline | − 5.7 | LYS 128, GLU 141, (strong) | ARG 127, SER 129, ASP 137, SER 139, TYR 143 | |
| Xanthine | − 5.2 | ARG 124, ARG 127, LYS 128, ASP 137, GLU 141 | SER 139, ILE 142, TYR 143, GLN 144, PRO 161, | |
| Chloroquine | − 5.1 | LYS 128, ASP 137 | ARG 124, ARG 127, SER 129, GLU 135, ARG 136, ILE 138, SER 139, GLU 141, TYR 143, PRO 161 | |
| Lopinavir | − 7.1 | PHE 8, GLY 9, GLU 10 | LEU 5, CYS 6, PRO 7, PHE 12, ASN 13, ASP 34, VAL 37, LEU 38, SER 41, SER43, PHE 44 | |
| 6M3M | Caffeine/thiene | − 4.6 | THR 136 (week) | VAL 73, ILE 75, ASN 76, THR 77, SER 79, GLN 84, PRO 163 |
| Methylxanthine | − 4.7 | ASN 76 (week) | ILE 75, THR 77, SER 79, PRO 81, GLN 84, THR 136, PRO 163 | |
| Theobromine | − 5.5 | THR ASN 76, 136 (strong) | VAL 73, ILE 75, ASN 76, THR 77, SER 79 PRO 81, GLN 84, PRO 163 | |
| Theophylline | − 5.8 | SER 52, TYR 112 (strong) | ALA 51, ARG 89, ALA 91, TYR 110, PRO 118, ARG 150 | |
| Xanthine | − 4.9 | - | ASP 64, ASN 127, LYS 128, ARG 90, TRP 109 ASP 129, GLY 130, ILE 131, ILE 132, | |
| Chloroquine | − 4.9 | - | GLY 65, GLY 70, GLN 71, VAL 73, ASN 76, GLN 84, THR 136, GLU 137, PRO 163, GLN 164, THR 166, ILE 175 | |
| Lopinavir | − 6.4 | ARG 108, TYR 110, ARG 158 | ASN 49, SER 52, ALA 56, ARG 89, ALA 91, ARG 93, TYR 112, PRO 118, PRO 152, ALA 157 | |
| 6LU7 | Caffeine/thiene | − 5.7 | GLN 110 | PHE 8, VAL 104, ILE 106, THR 111, ASN 151, ASP 153, SER 158, PHE 294 |
| Methylxanthine | − 5.5 | GLY 143, SER 144, CYS 145, (Week) | PHE 140, LEU 141, ASN 142 GLU 166, HIS 163, HIS 172 | |
| Theobromine | − 5.8 | GLY 143, SER 144, (strong), LEU 141 (moderate) | PHE 140, ASN 142, GLU 166, HIS 172 | |
| Theophylline | − 6.5 | SER 144, GLY 143, LEU 141 (strong) | PHE 140, ASN 142, CYS 145, HIS 163, MET 165, GLU 166, HIS 172 | |
| Xanthine | − 5.5 | TYR 54, HIS 164 | HIS 41, MET 49, PRO 52, LYS 145, MET 165, PHE 181, ASP 187, ARG 188 | |
| Chloroquine | − 5.7 | - | THR 25, THR 26, LEU 27, HIS 41, MET 49, LEU 141, ASN 142, GLY 143, SER 144, CYS 145, HIS 163, HIS 164, MET 165, GLN 166, ASP 187, ARG 188, GLN 189 | |
| Lopinavir | − 8.2 | ASN 151, PHE 294 | PHE 8, LYS 102, VAL 104, ILE 106, GLN 107, GLN 110, ILE 152, ASP 153, SER 158, PRO 252, THR 292, VAL 202, HIS 246, ILE 249, VAL 297, PRO 293 | |