Bioinformatics and Biology Insights 
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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.Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Computer-Assisted Discovery of < em > Salvia fruticosa < /em > Compounds With Schistosomicidal Activity
This study focuses on identifying potential antischistosomal compounds from the plant Salvia fruticosa. We virtually screened a library of 163 S fruticosa compounds by docking against Schistosoma mansoni sulfotransferase (SmSULT) using the PyRx software. Docking scores ranged from -4.7 to -9.3 kcal/mol. Compounds with binding affinity of -7.6 or stronger were subjected to drug-likeness assessments using the DataWarrior software. We also employed the PAINS removal tool to filter off false-positive results. Twelve compounds passed the drug-likeness screen, and these were subjected to in silico toxicity predictions to determi...
Source: Bioinformatics and Biology Insights - March 29, 2024 Category: Bioinformatics Authors: Ryman Shoko Farirai Mandivenga Source Type: research
Effectiveness of Narciclasine in Suppressing the Inflammatory Response in Sepsis: Molecular Docking and In Silico Studies
Bioinform Biol Insights. 2024 Mar 16;18:11779322241233436. doi: 10.1177/11779322241233436. eCollection 2024.ABSTRACTNarciclasine is an alkaloid belonging to the Amaryllidaceae family which has been reported to have many beneficial properties. Especially its anticancer properties have been widely reported. Here, we have focused on its potential use in suppressing the inflammatory response in sepsis using in silico methods. Lipopolysaccharide (LPS) is an endotoxin which is present in the outer membrane of gram-negative bacteria and is a crucial player in the pathogenesis of gram-negative sepsis. Activation of toll-like recep...
Source: Bioinformatics and Biology Insights - March 18, 2024 Category: Bioinformatics Authors: Manoj Kumar Kingsley Gurugubelli Krishna Rao Ballambattu Vishnu Bhat Source Type: research
