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
