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Open AccessArticle

Structural Analysis, Molecular Modelling and Preliminary Competition Binding Studies of AM-DAN as a NMDA Receptor PCP-Site Fluorescent Ligand

Pharmaceutical Chemistry, School of Pharmacy, University of the Western Cape, Private Bag X17, Bellville 7535, South Africa
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Molecules 2019, 24(22), 4092; https://doi.org/10.3390/molecules24224092
Received: 11 October 2019 / Revised: 5 November 2019 / Accepted: 8 November 2019 / Published: 13 November 2019
(This article belongs to the Section Medicinal Chemistry)
Excitotoxicity related to the dysfunction of the N-methyl-d-aspartate receptor (NMDAR) has been indicated to play an integral role in the pathophysiology of multiple disease states, including neurodegenerative disorders such as Parkinson’s disease. There is a notable gap in the market for novel NMDAR antagonists, however current methods to analyse potential antagonists rely on indirect measurements of calcium flux and hazardous radioligand binding assays. Recently, a fluorescent NMDAR ligand, N-adamantan-1-yl-dimethylamino-1-naphthalenesulfonic acid, known as AM-DAN was developed by our group. Additional studies on this ligand is necessary to evaluate its potential as a biological tool in NMDAR research. Therefore, this study was aimed at conducting structural analyses, fluorescence experiments, high-accuracy NMDAR molecular modelling and NMDAR phencyclidine (PCP) site competition binding studies using AM-DAN. Results revealed that AM-DAN has appropriate structural properties, significant fluorescent ability in various solvents and is able to bind selectively and compete for the PCP-binding site of the NMDAR. Therefore, AM-DAN holds promise as a novel fluorescent ligand to measure the affinity of prospective drugs binding at the NMDAR PCP-site and may circumvent the use of radioligands. View Full-Text
Keywords: NMDAR; amantadine; dansyl; fluorescent ligand; energy minima; molecular modelling; fluorescent bioassay NMDAR; amantadine; dansyl; fluorescent ligand; energy minima; molecular modelling; fluorescent bioassay
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MDPI and ACS Style

Ndzibongwana, S.; Ngobese, S.; Sayed, A.; Shongwe, C.; White-Phillips, S.; Joubert, J. Structural Analysis, Molecular Modelling and Preliminary Competition Binding Studies of AM-DAN as a NMDA Receptor PCP-Site Fluorescent Ligand. Molecules 2019, 24, 4092. https://doi.org/10.3390/molecules24224092

AMA Style

Ndzibongwana S, Ngobese S, Sayed A, Shongwe C, White-Phillips S, Joubert J. Structural Analysis, Molecular Modelling and Preliminary Competition Binding Studies of AM-DAN as a NMDA Receptor PCP-Site Fluorescent Ligand. Molecules. 2019; 24(22):4092. https://doi.org/10.3390/molecules24224092

Chicago/Turabian Style

Ndzibongwana, Sethu; Ngobese, Samukelo; Sayed, Ahmad; Shongwe, Ciniso; White-Phillips, Simon; Joubert, Jacques. 2019. "Structural Analysis, Molecular Modelling and Preliminary Competition Binding Studies of AM-DAN as a NMDA Receptor PCP-Site Fluorescent Ligand" Molecules 24, no. 22: 4092. https://doi.org/10.3390/molecules24224092

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