2020
DOI: 10.3390/molecules25020406
|View full text |Cite
|
Sign up to set email alerts
|

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

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 (C… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1

Citation Types

0
5
0
1

Year Published

2020
2020
2023
2023

Publication Types

Select...
6
1

Relationship

2
5

Authors

Journals

citations
Cited by 17 publications
(6 citation statements)
references
References 36 publications
(59 reference statements)
0
5
0
1
Order By: Relevance
“…The metrics of training sample Rtrain2, validation sample Rval2, and test sample Rtest2 are 0.964, 0.918, 0.907 for H element, 0.975, 0.931, 0.931 for C element, 0.950, 0.889, 0.865 for N element, and, 0.935, 0.867, 0.902 for O element. All these results satisfy the fitting criterion Rtrain2Rtest2Ritalictrain2<0.1 (note that Rtrain2Rtest2Ritalictrain20.1 indicates overfitting), 22 indicating that the NNs for H, C, N, and O elements (i.e., the HDNN model) are reliable for p atom ( σ ) predictions. However, it should be noted that for the N element‐based NN model, the fitting criterion is Rtrain2Rtest2Ritalictrain2=0.09, which is close to the upper bound (0.1).…”
Section: Mlac Methods For the Prediction Of P(σ) For P(σ)‐derived Propmentioning
confidence: 73%
“…The metrics of training sample Rtrain2, validation sample Rval2, and test sample Rtest2 are 0.964, 0.918, 0.907 for H element, 0.975, 0.931, 0.931 for C element, 0.950, 0.889, 0.865 for N element, and, 0.935, 0.867, 0.902 for O element. All these results satisfy the fitting criterion Rtrain2Rtest2Ritalictrain2<0.1 (note that Rtrain2Rtest2Ritalictrain20.1 indicates overfitting), 22 indicating that the NNs for H, C, N, and O elements (i.e., the HDNN model) are reliable for p atom ( σ ) predictions. However, it should be noted that for the N element‐based NN model, the fitting criterion is Rtrain2Rtest2Ritalictrain2=0.09, which is close to the upper bound (0.1).…”
Section: Mlac Methods For the Prediction Of P(σ) For P(σ)‐derived Propmentioning
confidence: 73%
“…α‐ Arylbenzamides are ubiquitous motifs in bioactive molecules such as anti‐cancer agents, [1a] SARS‐CoV PLpro inhibitors [1b, c] and anti‐depressants [1d] among many others [1e–g] (Scheme 1 a). Access to enantiomerically enriched versions of these motifs is nonetheless far from straightforward.…”
Section: Methodsmentioning
confidence: 99%
“…Hoje, se explora a influência epigenética, neuroplasticidade, inflamação e metilação como atores principais. Os pacientes que estão em estado depressivo apresentam baixo humor e aversão, o que afeta os pensamentos, comportamento, sentimentos e sensação de bemestar, além de apresentarem distúrbios do sono, sensação de culpa, anedonia, alteração do apetite, agitação psicomotora, diminuição da concentração, disfunção sexual, doenças gastrointestinais e ideações suicidas (ZHAO et al, 2020).…”
Section: Introductionunclassified