Research Article
Synthesis of Pyrazolone Derivatives and Their Nanometer Ag(I) Complexes and Physicochemical, DNA Binding, Antitumor, and Theoretical Implementations
Table 6
QSAR computation for pyrazolone ligands and their Ag(I) complexes.
| Function | HL1 | Ag(I)-HL1 | HL2 | Ag(I)-HL2 | HL3 | Ag(I)-HL3 | HL4 | Ag(I)-HL4 |
| Surface area (approx) (Å2) | 303.45 | 570.44 | 338.10 | 648.39 | 345.78 | 685.84 | 351.56 | 677.32 | Surface area (grid) (Å2) | 396.20 | 703.28 | 421.12 | 755.88 | 424.55 | 773.68 | 427.04 | 648.34 | Volume (Å3) | 611.36 | 1234.02 | 655.15 | 1322.62 | 664.82 | 1364.65 | 728.68 | 1410.40 | Hydration energy (kcal/mol) | 16.61 | −20.40 | −16.23 | −20.24 | −15.36 | −18.13 | −29.03 | −41.97 | Log P | 0.36 | −0.89 | 0.14 | −1.33 | 0.52 | −0.58 | −3.48 | −8.57 | Reactivity (Å3) | 58.85 | 114.45 | 63.57 | 123.89 | 63.13 | 123.02 | 64.10 | 124.95 | Polarizability (Å3) | 21.17 | 42.00 | 23.10 | 45.86 | 23.01 | 45.67 | 23.08 | 45.82 |
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