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.Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Predictive profiling of gram-negative antibiotics in CagA oncoprotein inactivation: a molecular dynamics simulation approach
SAR QSAR Environ Res. 2023 Apr-Jun;34(6):501-521. doi: 10.1080/1062936X.2023.2230876.ABSTRACTGastric cancer (GC) is the fifth most prevalent form of cancer worldwide. CagA - positive Helicobacter pylori infects more than 60% of the human population. Moreover, chronic infection of CagA-positive H. pylori can directly affect GC incidence. In the current study, we have repurposed FDA-approved antibiotics that are viable alternatives to current regimens and can potentially be used as combination therapy against the CagA of H. pylori. The 100 FDA-approved gram negative antibiotics were screened against CagA protein using the Au...
Source: SAR and QSAR in Environmental Research - July 18, 2023 Category: Environmental Health Authors: N Varshney D Kashyap S K Behra V Saini A Chaurasia S Kumar H C Jha Source Type: research
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus
SAR QSAR Environ Res. 2023 Jul 10:1-19. doi: 10.1080/1062936X.2023.2232992. Online ahead of print.ABSTRACTQSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 73-79%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 76-83%). The models were applied to screen a virtual chemical library...
Source: SAR and QSAR in Environmental Research - July 10, 2023 Category: Environmental Health Authors: V Kovalishyn O Severin M Kachaeva I Semenyuta K A Keith E A Harden C B Hartline S H James L Metelytsia V Brovarets Source Type: research
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus
SAR QSAR Environ Res. 2023 Jul 10:1-19. doi: 10.1080/1062936X.2023.2232992. Online ahead of print.ABSTRACTQSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 73-79%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 76-83%). The models were applied to screen a virtual chemical library...
Source: SAR and QSAR in Environmental Research - July 10, 2023 Category: Environmental Health Authors: V Kovalishyn O Severin M Kachaeva I Semenyuta K A Keith E A Harden C B Hartline S H James L Metelytsia V Brovarets Source Type: research
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus
SAR QSAR Environ Res. 2023 Jul 10:1-19. doi: 10.1080/1062936X.2023.2232992. Online ahead of print.ABSTRACTQSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 73-79%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 76-83%). The models were applied to screen a virtual chemical library...
Source: SAR and QSAR in Environmental Research - July 10, 2023 Category: Environmental Health Authors: V Kovalishyn O Severin M Kachaeva I Semenyuta K A Keith E A Harden C B Hartline S H James L Metelytsia V Brovarets Source Type: research
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus
SAR QSAR Environ Res. 2023 Jul 10:1-19. doi: 10.1080/1062936X.2023.2232992. Online ahead of print.ABSTRACTQSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 73-79%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 76-83%). The models were applied to screen a virtual chemical library...
Source: SAR and QSAR in Environmental Research - July 10, 2023 Category: Environmental Health Authors: V Kovalishyn O Severin M Kachaeva I Semenyuta K A Keith E A Harden C B Hartline S H James L Metelytsia V Brovarets Source Type: research
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus
SAR QSAR Environ Res. 2023 Jul 10:1-19. doi: 10.1080/1062936X.2023.2232992. Online ahead of print.ABSTRACTQSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 73-79%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 76-83%). The models were applied to screen a virtual chemical library...
Source: SAR and QSAR in Environmental Research - July 10, 2023 Category: Environmental Health Authors: V Kovalishyn O Severin M Kachaeva I Semenyuta K A Keith E A Harden C B Hartline S H James L Metelytsia V Brovarets Source Type: research
