Quantitative structure activity relationship (QSAR) of competitive N-methyl-D-aspartate (NMDA) antagonists
Titel:
Quantitative structure activity relationship (QSAR) of competitive N-methyl-D-aspartate (NMDA) antagonists
Auteur:
KORKUT, ANIL VARNALI, TEREZA
Verschenen in:
Molecular physics
Paginering:
Jaargang 101 (2003) nr. 22 pagina's 3285-3291
Jaar:
2003-11-20
Inhoud:
Glutamic acid is an excitatory amino acid neurotransmitter in the mammalian central nervous system and the NMDA molecule binds to NMDA-type glutamic acid receptors as a glutamic acid analogue, in vitro. The NMDA-type glutamic acid receptors are known for their function in many neural processes, such as neural plasticity, learning and memory. In addition, excessive NMDA receptor activity has been shown to be related to neurodegenerative diseases like epilepsy so the design of new NMDA antagonists has extra importance as potent drugs for various neural diseases. Potential antagonist molecules are usually synthesized and their activity is measured by experimental techniques. Here, computational chemistry methods are applied to develop a model, which allows one to predict the activity of potent competitive NMDA antagonists. First, various molecular parameters are calculated for a series of competitive NMDA antagonists with known activity values and those parameters are used to make a regression analysis which provides a model that relates the computationally calculated parameters to experimentally determined activity values. By the quantitative structure activity relationship (QSAR) model developed here, it is possible to predict the activity of a potent drug before its synthesis since only theoretically determined molecular parameters are used for the prediction.
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