Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
Aluminium corrosion inhibition in 2M H2SO4 by three organics antipyretics molecules (Meloxicam, Piroxicam and Tenoxicam): Adsorption, Thermodynamic, DFT, PCA and QSPR studies
Author(s): Kalifa Mariko, Diabate Donourou, Koffi Affouet Aurelie and Niamien Paulin Marius*Adsorptions of organic antipyretic molecules (Meloxicam, Tenoxicam and Piroxicam) were investigated at various concentrations and temperatures, using the gravimetric technique. The increase in the concentration of these molecules increased the effectiveness of inhibition efficiency, while the increase in temperature resulted in a decrease in the effectiveness of inhibition efficiency. Adsorption and activation enthalpies and entropies were determined and analysed. Molinspiration software was used to determine molecular properties like molecular weight (M), Total polar surface area (TPSA) and molecular volume (Vm). Density Functional Theory (DFT) was used to determine the other molecular descriptors: the highest occupied molecular orbital energy EHOMO, the lowest unoccupied molecular orbital energy ELUMO, the energy gap , the dipole moment , the global electronegativity , the global hardness (η) and softness , the electrophilicity index (ω) and the fraction of electrons transferred (Δ????). Fukui functions and the dual descriptors were also determined. Later, Principal Component Analysis (PCA) and Quantitative Structure Property Relationship (QSPR) approaches were used to establish mathematical relations between the inhibition efficiency and some sets of molecular parameters.
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