Development in discovery new drugs as antioxidants is still take a large interest between the scientists because oxidative stress has been caused a wide range of diseases such as chronic obstructive pulmonary disease (COPD), atherosclerosis, cancer and Alzheimer disease. In this article, we have been chosen benzene sulphonamide derivatives which had been synthesized and evaluated as anti-oxidants for QSAR study. We made mathematical relationship between (AOs) and three descriptors log(ω) electrophilicity, SCF and Mol Refractivity (IC50 = -6.38 -9.26 log (ω)-0.00173 SCF -0.235 Mol Refractivity). By this equation, the values of experimental (IC50) and estimated (IC50) using the QSAR model have the convergence between the two values. By using QSAR model we predict new compounds have effectiveness as antioxidants. For example, 2g and 2j which have (calculated IC50 =0.33578 and 0.3412), respectively.
The electrical conductivities of glutamic acid in the water, methanol, and ethanol are measured at 310.16 K and the conductivity parameters: Association constant (KA), equivalent conductance at infinite dilution (Λo) and the distance parameter (R). (Λo, KA, and R) are calculated. Values of Λo are found to be in the order: water > methanol > ethanol, but the order is reversed for the amount of KA and R. This indicates the increase of ion-solvent interaction and formation of solvent separated ion-pair in the above order. The main interest is to find an accurate yet efficient solvation model for semiempirical quantum-mechanical and Density Function Theory (DFT) methods applicable to amino acids (glutamic acid) in the context of computer-aided conductivity studying. It was reparametrization of the Conductor like Screening Model (COSMO) and Conductor-like Polarizable Continuum Model (CPCM) CPCM solvent model for Parameterization method three (PM3), Hartree-Fock (HF) & DFT calculation in Gaussian interface, version 16.0 which used to calculate many descriptors of the glutamic molecule and study the relationship between these descriptors and the association constant (KA). Molecular volume (MV), Connolly parameters, and the entropy were showed the same result corresponding with the experimental parameters.
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