Profiling the Structural Determinants of Aryl Benzamide Derivatives as Negative Allosteric Modulators of mGluR5 by In Silico Study.

Yujing Zhao, Jiabin Chen, Qilei Liu, Yan Li

Open access · goldAbstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it

0cells of the map it votes in

3citing papers in PubMed

1.6field-weighted citation impact, top 13% of its field

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

3 citing papers in PubMed, 12 citations in OpenAlex.

Machine learning methods for developments of binding kinetic models in predicting protein-ligand dissociation rate constants.Smart molecules : open access · 2023
Article
The safety and efficacy of botulinum toxin A on the treatment of depression.Brain and behavior · 2021
Article
Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening.Molecules (Basel, Switzerland) · 2020
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors at 1 institution in 1 country.

Yujing ZhaoKey Laboratory of Industrial Ecology and Environmental Engineering, Faculty of Chemical, Environmental and Biological Science and Technology, Dalian University of Technology, Dalian 116024, China.

Jiabin ChenKey Laboratory of Industrial Ecology and Environmental Engineering, Faculty of Chemical, Environmental and Biological Science and Technology, Dalian University of Technology, Dalian 116024, China.

Qilei LiuInstitute of Chemical Process Systems Engineering, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China.

Yan LiKey Laboratory of Industrial Ecology and Environmental Engineering, Faculty of Chemical, Environmental and Biological Science and Technology, Dalian University of Technology, Dalian 116024, China.

Dalian University of Technology · CN

Funding

National Natural Science Foundation of China 81530100National Natural Science Foundation of China U1603285

6 · The paper itself

Abstract

Glutamate plays a crucial role in the treatment of depression by interacting with the metabotropic glutamate receptor subtype 5 (mGluR5), whose negative allosteric modulators (NAMs) are thus promising antidepressants. At present, to explore the structural features of 106 newly synthesized aryl benzamide series molecules as mGluR5 NAMs, a set of ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) analyses were firstly carried out applying comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. In addition, receptor-based analysis, namely molecular docking and molecular dynamics (MD) simulations, were performed to further elucidate the binding modes of mGluR5 NAMs. As a result, the optimal CoMSIA model obtained shows that cross-validated correlation coefficient

Indexed as

Molecular Docking SimulationMolecular Dynamics SimulationAllosteric RegulationBenzamidesBinding SitesHydrogen BondingHydrophobic and Hydrophilic InteractionsMolecular StructureProtein BindingQuantitative Structure-Activity RelationshipReceptor, Metabotropic Glutamate 5BenzamidesReceptor, Metabotropic Glutamate 53D-QSAR“arc” configurationdepressionmGluR5molecular dockingmolecular dynamicsNAMs

Identifiers

PMID31963723

DOI10.3390/molecules25020406

PMCPMC7024197

OpenAlexW3000502008

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.