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- W2769874718 abstract "Abstract An antagonist selection model, using the combined approach of density functional theory and molecular docking calculations, has been designed for the Glycine site on the NMDA (N‐Methyl‐D‐Aspartate) receptor. The study confirms the presence of an aromatic ring, a mode of delocalization of electron density in the molecule as a requisite for the antagonist activity. The distinguishing nature of agonists vs antagonist molecule at the glycine site can be partly identified by exploring global reactivity descriptors like chemical potential or electrophilicity index. Molecular docking approach used to explore the nature of the active site cavity indicates the presence of an imperforated hydrophobic region in the active site as a requisite for a better binding profile of a potential antagonist molecule. The model developed based on these criteria introduces two new pharmacophoric moieties to be explored for their activity in the Glycine site on the NMDA receptor." @default.
- W2769874718 created "2017-12-04" @default.
- W2769874718 creator A5027072308 @default.
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- W2769874718 date "2017-11-13" @default.
- W2769874718 modified "2023-09-27" @default.
- W2769874718 title "Exploring Quantum Chemical Descriptors and Molecular Docking Approach for Designing Antagonist Search Model for the Glycine/NMDA Receptor Site" @default.
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- W2769874718 doi "https://doi.org/10.1002/slct.201702291" @default.
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