2D &amp; 3D-QSAR Study on Novel Piperidine and Piperazine Derivatives as Acetylcholinesterase Enzyme Inhibitors

Nazari, Maryam; Tabatabai, Sayyed Abbas; Rezaee, Elham

doi:10.2174/1573409914666180726092800

Cited by 7 publications

(3 citation statements)

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“…The non-cross-validation coefficient r 2 was 1.000 (>0.9), SEE was 0.008, and F was 507.314, indicating the greater fitting ability and robustness of the model [ 40 , 41 ]. The external test coefficient r 2 pred was 0.66 (>0.6), and SEP of the test set was 0.16, which specified the model also had well predictive ability [ 42 , 43 ] and the constructed CoMSIA model met the requirements [ 44 ]. The model was used to predict the comprehensive evaluation value Z of PAE derivatives’ flammability, biotoxicity, and enrichment multi-effect.…”

Section: Resultsmentioning

confidence: 99%

A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness

Zhang

Zhao

2020

Polymers

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The addition of plasticizers makes plastics flammable, and thus, poses a potential risk to the environment. In previous researches, plasticizers with flame retardancy had been synthesized, but their eco-friendliness had not been tested or described. Thus, in this paper, eco-friendliness plasticizers with flame retardancy were designed based on phthalic acid esters (PAEs), which are known as common plasticizers and major plastic additives. For a comprehensive analysis, such as flammability, biotoxicity, and enrichment effects, 17 PAEs’ comprehensive evaluation values were calculated based on the ideal point method. Further, a multi-effect three-dimensional quantitative structure-activity relationship (3D-QSAR) model of PAEs’ flammability, biotoxicity and enrichment effects was constructed. Thus, 18 dimethyl phthalate (DMP) derivatives and 20 diallyl phthalate (DAP) derivatives were designed based on three-dimensional contour maps. Through evaluation of eco-friendliness and flammability, six eco-friendly PAE derivatives with flame retardancy were screened out. Based on contour maps analysis, it was confirmed that the introduction of large groups and hydrophobic groups was beneficial to the simultaneous improvement of PAEs’ comprehensive effects, and multiple effects. In addition, the group properties were correlated significantly with improved degrees of the comprehensive effects of corresponding PAE derivatives, confirming the feasibility of the comprehensive evaluation method and modified scheme.

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Section: Resultsmentioning

confidence: 99%

A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness

Zhang

Zhao

2020

Polymers

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“…58 The Q ext 2 was 0.264, and the cSDEP value was 0.135, indicating that the model had high stability. 59 The parameters (Table 1) of the CoMSIA model of the bio-metabolic effect and concentration effect of FQs showed that the single effect of the CoMSIA model of FQs also met the evaluation requirements.…”

Section: Resultsmentioning

confidence: 92%

Designing and screening of fluoroquinolone substitutes using combined in silico approaches: biological metabolism–bioconcentration bilateral selection and their mechanism analyses

Han

et al. 2022

Green Chem.

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“…The primary aim of QSAR methods is using calculated numerical descriptors to build models that can correlate between molecular structure and biological activity. The major objective of QSAR is developing models to predict properties or activities of non‐synthesized compounds …”

Section: Introductionmentioning

confidence: 99%

Quantitative Structure Activity Relationships Study of Soluble Epoxide Hydrolase Inhibitors Using MLR, ANN, CoMFA and CoMSIA Methods

2019

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Soluble epoxide hydrolase (sEH), a member of the α/β hydrolase fold family, catalyzes the hydrolysis of epoxy eicosatrienoic acids to vicinal diol which are involved in the regulation of blood pressure and inflammation. In this study, 2D and 3D‐QSAR analysis of novel N,N′‐disubstituted urea derivatives as sEH inhibitors were performed by stepwise multiple linear regressions (SW‐MLR), stepwise artificial neural networks (SW‐ANN), Comparative Molecular Field Analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA). It was found that SW‐MLR model with r2 of 0.954 for the training set and r2 of 0.876 for the test set were more favorable than model established by CoMFA method with r2=0.983, r2pred=0.602 and CoMSIA with r2=0.987, r2pred=0.751 in 3D‐QSAR. In addition, obtaining models were validated by cross validation with cut off value of q2> 0.5. These developed models could be a useful guideline to design and predict the activity of novel compounds with enhanced sEH inhibitory activities.

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2D & 3D-QSAR Study on Novel Piperidine and Piperazine Derivatives as Acetylcholinesterase Enzyme Inhibitors

Abstract: In addition, obtaining models were validated by cross validation with cut off values of q2 > 0.5 and r2pred > 0.6.

Cited by 7 publications

References 0 publications

A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness

A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness

Designing and screening of fluoroquinolone substitutes using combined in silico approaches: biological metabolism–bioconcentration bilateral selection and their mechanism analyses

Quantitative Structure Activity Relationships Study of Soluble Epoxide Hydrolase Inhibitors Using MLR, ANN, CoMFA and CoMSIA Methods

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