Showing papers by "Karna Wijaya published in 2003"
TL;DR: The iron(II) complexes studied have higher affinity towards the more facile A-T sequence than the G-C sequence, which may be attributed to the steric effect induced by the ancillary part of the ligands in the course of DNA binding.
48 citations
01 Jan 2003
TL;DR: In this article, the authors applied Hansch analysis on substituted flavone/ flavonol compounds using physicochemical properties as the predictors and showed that the results showed that QSAR equations i.e. log P, (log P) 2, core-core interaction energy (Eint), volume (V), molecular mass (M), dipole moment (μ), heat of formation (ΔH o f), binding energy, total energy (ET), surface area (L), polarizability (α), molar refractivity (RM), electronic energy (
Abstract: Quantitative Structure-Activity Relationship (QSAR) analysis of substituted flavone / flavonol compounds has been carried out by applying Hansch Analysis using their physicochemical properties as the predictors. The properties i.e. log P, (log P) 2 , core-core interaction energy (Eint), volume (V), molecular mass (M), dipole moment (μ), heat of formation (ΔH o f), binding energy (Ei), total energy (ET), surface area (L), polarizability (α), molar refractivity (RM), hidration energy (EH), electronic energy (Eel) and isolated atomic energy (Eat,is), were obtained on the basis of geometry optimization using PM3 semiempirical method. The QSAR analysis used antiradical activities (% A) as the dependent variable and has been done by applying multilinear regression technique. The result showed that QSAR equations i.e. % A = 77.426 – 67.343 [log P] + 3.160 [(log P) 2 + 67.884 [α] + 6.63x10 -4 [ Eint] – 5.280 [L] + 1.179 [V] + 0.447 [M] – 11.000 [μ] + 0.093 [Ei] + 3.433 [EH] – 3.44x10 -3 [ET] (n = 16 ; r 2 = 0.987 ; SD = 9.205; Fcal/Ftable = 4.797)
1 citations