The book comprises detailed Comparative QSAR and Molecular Docking
Simulation study on selective glycine/NMDA receptor antagonists.
Multiple regression Hansch analysis was conducted on fourteen
diverse series. Equations generated were internally, externally and
laterally validated. They indicated the importance of lipophilic,
electronic and steric parameters of various substituents on
quinoxalines, quinoxalin-4-ones and quinazoline-2-carboxylates.
Comparison among equations with scaled CMR parameter indicated
involvement of unique dual allosteric (normal and inverse) effects.
Such allosterism in glycine/NMDA receptor has not been reported
before. Inversion point in both relationships was amazingly 10.
Accuracy in prediction of biological activity of compounds with
aromatic substituents in docking simulations could not be
calculated irrespective of their presence in either upward or
downward legs of both closed and open parabola. This is suggestive
of a mechanism wherein aromatic substituents are involved in
changing the shape of active site residues of the glycine subsite.
Based on non-linear closed parabolic relationships, some new
promising molecules were proposed.
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