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	HL^1	Ag(I)-HL^1	HL^2	Ag(I)-HL^2	HL^3	Ag(I)-HL^3	HL^4	Ag(I)-HL^4
Surface area (approx) (Å^2)	303.45	570.44	338.10	648.39	345.78	685.84	351.56	677.32
Surface area (grid) (Å^2)	396.20	703.28	421.12	755.88	424.55	773.68	427.04	648.34
Volume (Å^3)	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 (Å^3)	58.85	114.45	63.57	123.89	63.13	123.02	64.10	124.95
Polarizability (Å^3)	21.17	42.00	23.10	45.86	23.01	45.67	23.08	45.82