The study on QSAR and relations between molecular descriptors of 5, 8-quinoline quinones derivatives

The electronic, hydrophobic and global reactivity parameters of modeled 28 different 5,8-quinolinequinone derivatives have been calculated using DFT (B3LYP)/6-31G(d,p) method basis set. molecular descriptors are chosen polarizability, dipole moment, frontier orbital energy, volume, ionization potential, electron affinity, electronegativity, hardness, softness, electrophilic index, molar refractivity, octanol–water partition coefficient, entropy capacity heat. relations between investigated dependent on their correlations. QSAR/QSPR models derived for anti-proliferative anti-inflammatory activity these 5, 8-quinolinequinone (s) derivatives. dependence the electronegativity parameter both electronic thermochemical is found to be best correlated parameter.