SAR and QSAR in Environmental Research 
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This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.Evaluation of QSAR models for predicting mutagenicity: outcome of the Second Ames/QSAR international challenge project
SAR QSAR Environ Res. 2023 Oct-Dec;34(12):983-1001. doi: 10.1080/1062936X.2023.2284902. Epub 2023 Dec 4.ABSTRACTQuantitative structure-activity relationship (QSAR) models are powerful in silico tools for predicting the mutagenicity of unstable compounds, impurities and metabolites that are difficult to examine using the Ames test. Ideally, Ames/QSAR models for regulatory use should demonstrate high sensitivity, low false-negative rate and wide coverage of chemical space. To promote superior model development, the Division of Genetics and Mutagenesis, National Institute of Health Sciences, Japan (DGM/NIHS), conducted the Se...
Source: SAR and QSAR in Environmental Research - December 4, 2023 Category: Environmental Health Authors: A Furuhama A Kitazawa J Yao C E Matos Dos Santos J Rathman C Yang J V Ribeiro K Cross G Myatt G Raitano E Benfenati N Jeliazkova R Saiakhov S Chakravarti R S Foster C Bossa C Laura Battistelli R Benigni T Sawada H Wasada T Hashimoto M Wu R Barzilay P R Da Source Type: research
Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations
In this study, we screened 47,450 natural compounds derived from marine sources within the CMNPD database against the Met crystal structure. By employing HTVS, SP, and XP docking modes, we identified three compounds (CMNPD17595, CMNPD14026, and CMNPD19696) that outperformed a reference molecule in binding affinity to the Met structure. These compounds demonstrated desirable ADME properties. Molecular Dynamics (MD) simulations for 200 ns confirmed the stability of their interactions with Met. Our findings highlight CMNPD17595, CMNPD14026, and CMNPD19696 as potential inhibitors against Met-dependent cancers. Additionally, th...
Source: SAR and QSAR in Environmental Research - November 28, 2023 Category: Environmental Health Authors: A A Alzain F A Elbadwi S G A Mohamed K S A Kushk R I Bafarhan S A Alswiri S N Khushaim H G A Hussein M Y A Abuhajras G A Mohamed S R M Ibrahim Source Type: research
Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations
In this study, we screened 47,450 natural compounds derived from marine sources within the CMNPD database against the Met crystal structure. By employing HTVS, SP, and XP docking modes, we identified three compounds (CMNPD17595, CMNPD14026, and CMNPD19696) that outperformed a reference molecule in binding affinity to the Met structure. These compounds demonstrated desirable ADME properties. Molecular Dynamics (MD) simulations for 200 ns confirmed the stability of their interactions with Met. Our findings highlight CMNPD17595, CMNPD14026, and CMNPD19696 as potential inhibitors against Met-dependent cancers. Additionally, th...
Source: SAR and QSAR in Environmental Research - November 28, 2023 Category: Environmental Health Authors: A A Alzain F A Elbadwi S G A Mohamed K S A Kushk R I Bafarhan S A Alswiri S N Khushaim H G A Hussein M Y A Abuhajras G A Mohamed S R M Ibrahim Source Type: research
Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations
In this study, we screened 47,450 natural compounds derived from marine sources within the CMNPD database against the Met crystal structure. By employing HTVS, SP, and XP docking modes, we identified three compounds (CMNPD17595, CMNPD14026, and CMNPD19696) that outperformed a reference molecule in binding affinity to the Met structure. These compounds demonstrated desirable ADME properties. Molecular Dynamics (MD) simulations for 200 ns confirmed the stability of their interactions with Met. Our findings highlight CMNPD17595, CMNPD14026, and CMNPD19696 as potential inhibitors against Met-dependent cancers. Additionally, th...
Source: SAR and QSAR in Environmental Research - November 28, 2023 Category: Environmental Health Authors: A A Alzain F A Elbadwi S G A Mohamed K S A Kushk R I Bafarhan S A Alswiri S N Khushaim H G A Hussein M Y A Abuhajras G A Mohamed S R M Ibrahim Source Type: research
Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations
In this study, we screened 47,450 natural compounds derived from marine sources within the CMNPD database against the Met crystal structure. By employing HTVS, SP, and XP docking modes, we identified three compounds (CMNPD17595, CMNPD14026, and CMNPD19696) that outperformed a reference molecule in binding affinity to the Met structure. These compounds demonstrated desirable ADME properties. Molecular Dynamics (MD) simulations for 200 ns confirmed the stability of their interactions with Met. Our findings highlight CMNPD17595, CMNPD14026, and CMNPD19696 as potential inhibitors against Met-dependent cancers. Additionally, th...
Source: SAR and QSAR in Environmental Research - November 28, 2023 Category: Environmental Health Authors: A A Alzain F A Elbadwi S G A Mohamed K S A Kushk R I Bafarhan S A Alswiri S N Khushaim H G A Hussein M Y A Abuhajras G A Mohamed S R M Ibrahim Source Type: research
Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations
In this study, we screened 47,450 natural compounds derived from marine sources within the CMNPD database against the Met crystal structure. By employing HTVS, SP, and XP docking modes, we identified three compounds (CMNPD17595, CMNPD14026, and CMNPD19696) that outperformed a reference molecule in binding affinity to the Met structure. These compounds demonstrated desirable ADME properties. Molecular Dynamics (MD) simulations for 200 ns confirmed the stability of their interactions with Met. Our findings highlight CMNPD17595, CMNPD14026, and CMNPD19696 as potential inhibitors against Met-dependent cancers. Additionally, th...
Source: SAR and QSAR in Environmental Research - November 28, 2023 Category: Environmental Health Authors: A A Alzain F A Elbadwi S G A Mohamed K S A Kushk R I Bafarhan S A Alswiri S N Khushaim H G A Hussein M Y A Abuhajras G A Mohamed S R M Ibrahim Source Type: research
Computational explorations of the interaction between laccase and bisphenol A: influence of surfactant and different organic solvents
SAR QSAR Environ Res. 2023 Nov 27:1-19. doi: 10.1080/1062936X.2023.2280584. Online ahead of print.ABSTRACTBisphenol A (BPA), as an environmental endocrine disruptor can cause damage to the reproductive, nervous and immune systems. Laccase can be used to degrade BPA. However, laccase is easily deactivated, especially in organic solvents, but the specific details are not clear. Molecular dynamics simulations were used to investigate the reasons for changes in laccase activity in acetonitrile (ACN) and dimethyl formamide (DMF) solutions. In addition, the effects of ACN and DMF on the activity of laccase and surfactant rhamnol...
Source: SAR and QSAR in Environmental Research - November 27, 2023 Category: Environmental Health Authors: Y Li L Chen J Li B Zhao T Jing R Wang Source Type: research
Computational explorations of the interaction between laccase and bisphenol A: influence of surfactant and different organic solvents
SAR QSAR Environ Res. 2023 Nov 27:1-19. doi: 10.1080/1062936X.2023.2280584. Online ahead of print.ABSTRACTBisphenol A (BPA), as an environmental endocrine disruptor can cause damage to the reproductive, nervous and immune systems. Laccase can be used to degrade BPA. However, laccase is easily deactivated, especially in organic solvents, but the specific details are not clear. Molecular dynamics simulations were used to investigate the reasons for changes in laccase activity in acetonitrile (ACN) and dimethyl formamide (DMF) solutions. In addition, the effects of ACN and DMF on the activity of laccase and surfactant rhamnol...
Source: SAR and QSAR in Environmental Research - November 27, 2023 Category: Environmental Health Authors: Y Li L Chen J Li B Zhao T Jing R Wang Source Type: research
Metrics for estimating vapour pressure deviation from ideality in binary mixtures
SAR QSAR Environ Res. 2023 Nov 20:1-19. doi: 10.1080/1062936X.2023.2280634. Online ahead of print.ABSTRACTA novel method is introduced for estimating the degree of interactions occurring between two different compounds in a binary mixture resulting in deviations from ideality as predicted by Raoult's law. Metrics of chemical similarity between binary mixture components were used as descriptors and correlated with the Root-Mean Square Error (RMSE) associated with Raoult's law calculations of total vapour pressure prediction, including Abraham descriptors, sigma moments, and several chemical properties. The best correlation ...
Source: SAR and QSAR in Environmental Research - November 20, 2023 Category: Environmental Health Authors: A K D Celsie J M Parnis T N Brown Source Type: research
Metrics for estimating vapour pressure deviation from ideality in binary mixtures
SAR QSAR Environ Res. 2023 Nov 20:1-19. doi: 10.1080/1062936X.2023.2280634. Online ahead of print.ABSTRACTA novel method is introduced for estimating the degree of interactions occurring between two different compounds in a binary mixture resulting in deviations from ideality as predicted by Raoult's law. Metrics of chemical similarity between binary mixture components were used as descriptors and correlated with the Root-Mean Square Error (RMSE) associated with Raoult's law calculations of total vapour pressure prediction, including Abraham descriptors, sigma moments, and several chemical properties. The best correlation ...
Source: SAR and QSAR in Environmental Research - November 20, 2023 Category: Environmental Health Authors: A K D Celsie J M Parnis T N Brown Source Type: research
Metrics for estimating vapour pressure deviation from ideality in binary mixtures
SAR QSAR Environ Res. 2023 Nov 20:1-19. doi: 10.1080/1062936X.2023.2280634. Online ahead of print.ABSTRACTA novel method is introduced for estimating the degree of interactions occurring between two different compounds in a binary mixture resulting in deviations from ideality as predicted by Raoult's law. Metrics of chemical similarity between binary mixture components were used as descriptors and correlated with the Root-Mean Square Error (RMSE) associated with Raoult's law calculations of total vapour pressure prediction, including Abraham descriptors, sigma moments, and several chemical properties. The best correlation ...
Source: SAR and QSAR in Environmental Research - November 20, 2023 Category: Environmental Health Authors: A K D Celsie J M Parnis T N Brown Source Type: research
Metrics for estimating vapour pressure deviation from ideality in binary mixtures
SAR QSAR Environ Res. 2023 Nov 20:1-19. doi: 10.1080/1062936X.2023.2280634. Online ahead of print.ABSTRACTA novel method is introduced for estimating the degree of interactions occurring between two different compounds in a binary mixture resulting in deviations from ideality as predicted by Raoult's law. Metrics of chemical similarity between binary mixture components were used as descriptors and correlated with the Root-Mean Square Error (RMSE) associated with Raoult's law calculations of total vapour pressure prediction, including Abraham descriptors, sigma moments, and several chemical properties. The best correlation ...
Source: SAR and QSAR in Environmental Research - November 20, 2023 Category: Environmental Health Authors: A K D Celsie J M Parnis T N Brown Source Type: research
Metrics for estimating vapour pressure deviation from ideality in binary mixtures
SAR QSAR Environ Res. 2023 Nov 20:1-19. doi: 10.1080/1062936X.2023.2280634. Online ahead of print.ABSTRACTA novel method is introduced for estimating the degree of interactions occurring between two different compounds in a binary mixture resulting in deviations from ideality as predicted by Raoult's law. Metrics of chemical similarity between binary mixture components were used as descriptors and correlated with the Root-Mean Square Error (RMSE) associated with Raoult's law calculations of total vapour pressure prediction, including Abraham descriptors, sigma moments, and several chemical properties. The best correlation ...
Source: SAR and QSAR in Environmental Research - November 20, 2023 Category: Environmental Health Authors: A K D Celsie J M Parnis T N Brown Source Type: research
Discovery of dual-target natural inhibitors of meprins α and β metalloproteases for inflammation regulation: pharmacophore modelling, molecular docking, ADME prediction, and molecular dynamics studies
This study presents a comprehensive approach for identifying potential dual inhibitors of meprin α and β, offering insights into the development of therapeutic interventions for inflammatory diseases associated with meprin dysregulation.PMID:37955603 | DOI:10.1080/1062936X.2023.2277425 (Source: SAR and QSAR in Environmental Research)
Source: SAR and QSAR in Environmental Research - November 13, 2023 Category: Environmental Health Authors: L Eltaib A A Alzain Source Type: research
Discovery of dual-target natural inhibitors of meprins α and β metalloproteases for inflammation regulation: pharmacophore modelling, molecular docking, ADME prediction, and molecular dynamics studies
This study presents a comprehensive approach for identifying potential dual inhibitors of meprin α and β, offering insights into the development of therapeutic interventions for inflammatory diseases associated with meprin dysregulation.PMID:37955603 | DOI:10.1080/1062936X.2023.2277425 (Source: SAR and QSAR in Environmental Research)
Source: SAR and QSAR in Environmental Research - November 13, 2023 Category: Environmental Health Authors: L Eltaib A A Alzain Source Type: research
