Research Article
In Silico Molecular Docking Analysis of Natural Pyridoacridines as Anticancer Agents
Table 1
Hydrogen bonding interactions and interacting amino acid residues of studied macromolecules with selected PCNPs and KIs ligands.
| | | Cancer macromolecules | | PCNPs | CDK-6 | CDK-2 | | Interacting residues | Number of H-bonds | Distance | Interacting residues | Number of H-bonds | Distance |
| | Meridine | Val101 | 02 | 1.884; 1.804 | Leu83 | 02 | 2.427; 1.928 | | Amphimedine | Val101 | 01 | 2.165 | H2O molecule | 01 | 2.044 | | Neoamphimedine | Val101 | 01 | 2.196 | — | 00 | — | | Deoxyamphimedine | Val101 | 01 | 2.363 | H2O molecule | 01 | 2.036 | | Varamine A | Lys43 | 01 | 2.319 | — | 00 | — | | Palbociclib | Val101 | 02 | 2.48; 2.32 | n.d | n.d | n.d | | SU9516 | n.d | n.d | n.d | Leu83; Glu81 | 02 | 1.82; 2.28 |
| | PCNPs | VEGFR-2 | IGF-1R kinase | | Interacting residues | Number of H-bonds | Distance | Interacting residues | Number of H-bonds | Distance |
| | Meridine | — | 00 | — | Met1052 | 01 | 2.285 | | Amphimedine | — | 00 | — | | | | | Neoamphimedine | — | 00 | — | H2O molecule | 01 | 2.231 | | Deoxyamphimedine | — | 00 | — | — | 00 | — | | Varamine A | — | 00 | — | Gln977 | 01 | 1.915 | | AG879 | — | 00 | — | n.d | n.d | n.d | | OSI906 | n.d | n.d | n.d | Leu975 | 01 | 2.01 |
| | PCNPs | G-Quadruplex | Bcl-2 | | Interacting residues | Number of H-bonds | Distance | Interacting residues | Number of H-bonds | Distance |
| | Meridine | H2O molecule | 01 | 1.905 | — | 00 | — | | Amphimedine | — | 00 | — | — | 00 | — | | Neoamphimedine | — | 00 | — | — | 00 | — | | Deoxyamphimedine | — | 00 | — | — | 00 | — | | Varamine A | H2O molecule | 01 | 1.698 | Arg143; Arg143; Glu133 | 03 | 2.440; 2.097; 2.101 | | Pyridostatin hydrochloride | DG1011; DG1009; DT1007 | 03 | 2.11; 1.95; 2.35 | n.d | n.d | n.d | | HA14 | n.d | n.d | n.d | Asp108; Arg143 | 02 | 2.48; 1.97 |
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“” represents known inhibitors of selected macromolecules.
“n.d” represents “not determined”.
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