Drug design using NMR chemical Shift as Molecular Descriptor

The 13C-NMR spectra is a powerful tool, useful for modeling biological activity.NMR spectra reflect quantum mechanical properties which, depends on local electrostatics and geometry of the target molecule. 13c-NMR spectrum of a compound contains a pattern of frequencies that correspond directly to the quantum mechanical properties of the carbon nuclear magnetic field.the NMR chemical shift-tensor is composed of a diamagnetic term and paramagnetic term.the diamagnetic term is directly related to electrostatic potential of nucleus,whereas paramagnetic term is dependent on orbital configuration of 13C NMR spectra,and difference between the diamagnetic and paramagnetic terms can be very large,which results in a large spectral range, this permits the use of advantageous large 13CNMR spectral diversity to build the QSDARs models,therefore we examine a large and diverse set of organic compound having biological act ivies so as to propose a fruitful models. these models combine structural information with assigned simulated 13C-NMR chemical shifts.Earlier Khadikar and Jurs have indicated that 13CNMR chemical shift is a molecular properties and thus using molecular descriptors.

Autorentext

M.Sc.(Physical Chemistry).Ph.D.