Molecular electrostatic potentials in aromatic substituted 4-hydroxyquino-2-lones: Glycine/NMDA receptor antagonists |
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Authors: | Kaustubh A Joshi Dinannath D Patil Shridhar P Gejji |
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Institution: | (1) Department of Chemistry, University of Pune, Pune, 411 007, India;(2) R. B. N. B. College, Shrirampur, Dist- Ahmednagar, 413709, India |
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Abstract: | Hydroxyquinolone derivatives have proven to be useful for inhibition at the glycine binding site of N-methyl-D-aspartate (NMDA)
receptor. In this work the electronic structure, molecular electrostatic potential (MESP) and vibrational characteristics
of a set of C3 substituted 4-hydroxyquino-2-lone (HQ) derivatives, which act as Glycine/NMDA receptor antagonists, have been investigated
using the density functional calculations. In the optimized structures a substituent at the C3 site of HQ tends to adopt a helical structure. MESP investigations reveal that the ligands showing better inhibition activity
should possess electron-rich regions extending over the substituent and carbonyl group of HQ. A correlation of inhibitory
activity to the molecular electrostatic potential topography at the carbonyl oxygen as well as to the molecular electron density
topography turns out to be a significant output of the investigation.
Figure Quantam chemical approach has been employed to understand the reactivity of a set of hydroxyquinolone derivatives known for
their inhibition activity towards Glycine/NMDA receptor. Molecular electrostatic potential topography has been used as a tool
to understand the reactivity pattern |
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Keywords: | 4-hydroxyquino-2-lone (HQ) Glycine/NMDA receptors Hybrid density functional Molecular electrostatic potential topography |
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