NJIT R & D Short Takes
NJIT Professor Develops Molecular Modeling for Drug Design
A clearer understanding of sigma receptors, mysterious sites within human cells believed to play important roles in biochemical, physiological and behavioral processes, is the goal of research by Tamara Gund, Ph.D., professor of chemistry at NJIT.
Receptors are structures in cells that combine with a drug to produce a specific alteration in cell function, such analgesia, euphoria, or cardiac stimulation. The precise function of the sigma class of receptors is not clear, but scientists believe that compounds bound to sigma receptors will be useful in treating psychiatric diseases, cocaine abuse and schizophrenia, as well as other motor and mental disorders.
Gund uses computer graphics and modeling techniques such as comparative molecular field analysis and distance comparisons to identify pharmacophores for sigma receptors. A pharmacophore is a 3D "fingerprint" of the structural features observed in a group of molecules characteristic of ligands - compounds that bind to specific receptor sites. The development and refinement of these models can be used with drug design techniques to develop new more potent ligands with clinically useful characteristics.
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