A QSAR Study of 2-carboxamide-1,4-di-N-oxide quinoxaline Derivatives

Subject Areas : Polymer

Mohamad Reza Talei Bavil Olyai ¹ , Hadi Behzadi ² , Payman Roonasi ³ , Khaton Taghipour ⁴

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Received: 2015-12-28 Accepted : 2015-12-28 Published : 2015-10-01

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Abstract :

A set of density functional theory (DFT) calculations were performed on 2-carboxamide-1,4- di-N-oxide quinoxaline (2CdNOQ) derivatives. The optimized structure of these compounds in three forms was obtained. Some electronic parameters including dipole moment (μ),ionization potential (I), electron af finity (A), LUMO energy (εLUMO), HOMO energy (εHOMO),electronegativity (χ), hardness (η), electrophilicity (ω), and differences between HOMO andLUMO energies (εLUMO–εHOMO), for the most stable conformer, were calculated. Quantitativestructure–activity relationship (QSAR) models of the biological activity (IC50) of these compounds were established using the calculated quantum mechanical descriptors. Also, the first, second, total, and mean N-O bond dissociation enthalpies were also obtained theoretically and were correlated to reported experimental inhibition.