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Literature DB >> 28510125

Molecular design of proneurogenic and neuroprotective compounds-allosteric NMDA receptor modulators.

D S Karlov^1,2, E V Radchenko^3,4, V A Palyulin^1,2, N S Zefirov^1,2.

Abstract

N-Methyl-D-aspartic acid (NMDA) receptor is a promising target for treatment of neurodegenerative diseases and other brain disorders as well as for designing proneurogenic compounds able to stimulate neurogenesis in adult brain. We analyzed the structure of the binding site of negative allosteric modulators in the amino-terminal domain of the NMDA receptor and identified possible modes of their binding as well as performed molecular design of new modulators that significantly differ from the known ones in structure and binding mode. In addition, we formed a focused library of chemical compounds with potential neuroprotective and proneurogenic properties, desirable set of pharmacokinetic properties, and low toxicity, which can be the basis for development of new-generation drugs.

Entities: Disease

Mesh：

Substances：

Year: 2017 PMID： 28510125 DOI： 10.1134/S1607672917020119

Source DB: PubMed Journal: Dokl Biochem Biophys ISSN： 1607-6729 Impact factor: 0.788

12 in total

1. FRED and HYBRID docking performance on standardized datasets.

Authors: Mark McGann
Journal: J Comput Aided Mol Des Date: 2012-06-05 Impact factor: 3.686

2. On mechanism of allosteric modulation of NMDA receptor via amino-terminal domains.

Authors: D S Karlov; E V Radchenko; A N Zefirov; V A Palyulin; V M Pentkovski; N S Zefirov
Journal: Biochem Biophys Res Commun Date: 2012-07-10 Impact factor: 3.575

Review 3. Glutamate receptor ion channels: structure, regulation, and function.

Authors: Stephen F Traynelis; Lonnie P Wollmuth; Chris J McBain; Frank S Menniti; Katie M Vance; Kevin K Ogden; Kasper B Hansen; Hongjie Yuan; Scott J Myers; Ray Dingledine
Journal: Pharmacol Rev Date: 2010-09 Impact factor: 25.468

Review 4. Role of NMDA receptors in adult neurogenesis: an ontogenetic (re)view on activity-dependent development.

Authors: Jean-Claude Platel; Wolfgang Kelsch
Journal: Cell Mol Life Sci Date: 2013-02-09 Impact factor: 9.261

5. Discovery of (-)-6-[2-[4-(3-fluorophenyl)-4-hydroxy-1-piperidinyl]-1-hydroxyethyl]-3,4-dihydro-2(1H)-quinolinone--a potent NR2B-selective N-methyl D-aspartate (NMDA) antagonist for the treatment of pain.

Authors: Makoto Kawai; Kazuo Ando; Yukari Matsumoto; Isao Sakurada; Masako Hirota; Hiroshi Nakamura; Atsuko Ohta; Masaki Sudo; Kazunari Hattori; Tadashi Takashima; Masanori Hizue; Shuzo Watanabe; Isami Fujita; Mayumi Mizutani; Mitsuhiro Kawamura
Journal: Bioorg Med Chem Lett Date: 2007-08-15 Impact factor: 2.823

6. Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

Authors: Paul C D Hawkins; A Geoffrey Skillman; Gregory L Warren; Benjamin A Ellingson; Matthew T Stahl
Journal: J Chem Inf Model Date: 2010-04-26 Impact factor: 4.956

1. Towards Deep Neural Network Models for the Prediction of the Blood-Brain Barrier Permeability for Diverse Organic Compounds.

Authors: Eugene V Radchenko; Alina S Dyabina; Vladimir A Palyulin
Journal: Molecules Date: 2020-12-13 Impact factor: 4.411

1 in total

Molecular design of proneurogenic and neuroprotective compounds-allosteric NMDA receptor modulators.

1. FRED and HYBRID docking performance on standardized datasets.

2. On mechanism of allosteric modulation of NMDA receptor via amino-terminal domains.

Review 3. Glutamate receptor ion channels: structure, regulation, and function.

Review 4. Role of NMDA receptors in adult neurogenesis: an ontogenetic (re)view on activity-dependent development.

5. Discovery of (-)-6-[2-[4-(3-fluorophenyl)-4-hydroxy-1-piperidinyl]-1-hydroxyethyl]-3,4-dihydro-2(1H)-quinolinone--a potent NR2B-selective N-methyl D-aspartate (NMDA) antagonist for the treatment of pain.

6. Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

Review 7. Excitotoxicity and stroke: identifying novel targets for neuroprotection.

Review 8. Novel NMDA receptor modulators: an update.

Review 9. Signaling mechanisms regulating adult neural stem cells and neurogenesis.

10. A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.

1. Towards Deep Neural Network Models for the Prediction of the Blood-Brain Barrier Permeability for Diverse Organic Compounds.