Quantitative structure-activity relationships ( QSAR)‎ study of some schiff-base ligands

Abstract EN

The Schiff-Base is known to have a variety of biological activities like antibacterial, anti-inflammatory and antimalarial activities.

The study presents QSAR investigation on six bioactive Schiff-base ligands that have an activity against antibacterial.

The geometries of the studied compounds were optimized first at level (MM+) by molecular mechanics force field theory and then at level (AM1) by semi- empirical theory.

QSAR model includes some molecular properties, regression quality indicates that these descriptors provide valuable information and have significant role in the assessment of the activity of Schiff-base ligands.

This model provides good results, when the model depends on two parameters[C = N STR + HOMO] and [C = N LENGTH + HOMO], with correlation coefficients R = 0.979 and R = 0.988 respectively.

Second QSAR model depends on three parameters [LUMO+ E.GAP + C = N STR] and [C = N LENGTH + HOMO + D.M], this model also provides good results with R=0.977 and R=0.995 respectively.