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

Abstract

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

Keywords

• 5-8-Quinolinequinones
• DFT
• QSAR
• QSPR
• Biological activity

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