Table 4 Shows the binding energy, bonding (hydrogen and CH bonding), and non-bonded (alkyl, π-donor, and π-sigma) interaction of βIII tubulin isotype with ZINC compounds after molecular docking.
Compounds | Binding energy (kcal/mol) | Hydrogen bonding interaction | Fig. ref. | |||
|---|---|---|---|---|---|---|
Atom involved | Types | Distance (Å) | Angel () | |||
αβIII-ZINC03847075 | −8.52 | LEU273 - DRUG DRUG - LEU361 DRUG - ALA231 DRUG - LEU361 DRUG - VAL23 DRUG - ALA231 DRUG - PRO358 | Alkyl π-Alkyl π-Alkyl π-Alkyl π-Alkyl π-Alkyl π-Alkyl | 5.46 4.61 4.74 4.88 5.43 4.60 4.71 | 3A | |
αβIII-ZINC12889138 | −9.71 | ALA231 - DRUG DRUG: C24 - LEU215 DRUG: C28 - LEU284 DRUG - PRO358 DRUG: C1 - LEU361 PHE270 - DRUG DRUG - LEU361 | Alkyl Alkyl Alkyl Alkyl Alkyl π-Alkyl π-Alkyl | 4.16 4.26 3.93 4.97 4.41 4.92 5.42 | 3B | |
αβIII -ZINC08952577 | −10.80 | Arg359 - DRUG Gly360: N - DRUG DRUG -Thr274 DRUG - Phe270270 Leu361 - DRUG Ala231 - DRUG DRUG - PRO358 PHE270 - DRUG DRUG - LEU361 DRUG - LEU284 | H-Bond H-Bond CH Bond π-Donor H-Bond π -Sigma Alkyl Alkyl π -Alkyl π -Alkyl π -Alkyl | 3.16 2.85 3.79 4.17 3.63 3.60 4.98 4.13 5.33 5.11 | 118.0 168.30 132.28 | 3C |
αβIII-ZINC08952607 | −10.57 | ALA275 - DRUG DRUG - THR274 LEU215 - DRUG LEU215 - DRUG ALA231 - DRUG PRO358 - DRUG LEU361 - DRUG DRUG: C1 - LEU217 PHE270 - DRUG PHE270 - DRUG DRUG - ALA275 DRUG - LEU215 DRUG - LEU217 DRUG - ALA275 | CH Bond CH Bond π-Sigma Alkyl Alkyl Alkyl Alkyl Alkyl π-Alkyl π-Alkyl π-Alkyl π-Alkyl π-Alkyl π-Alkyl | 3.37 3.48 3.80 4.90 4.73 5.22 5.05 4.23 5.44 4.46 5.25 5.13 4.77 5.00 | 94.33 169.90 | 3D |
