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.Enzymatic Performance of < em > Aspergillus oryzae < /em > α-Amylase in the Presence of Organic Solvents: Activity, Stability, and Bioinformatic Studies
In this study, the enzymatic performance of Aspergillus oryzae α-amylase (Taka-amylase) in various organic solvents both experimentally and computationally was investigated. The results demonstrated that ethanol and ether sustain Taka-amylase activity up to 20% to 25% of the organic solvents, with ether providing twice the stability of ethanol. Molecular dynamics simulations further revealed that Taka-amylase has a more stable structure in ether and ethanol relative to other organic solvents. In addition, the analysis showed that the loop located near the active site in the AB-domain is a vulnerable site for enzyme destab...
Source: Bioinformatics and Biology Insights - April 25, 2024 Category: Bioinformatics Authors: Khomaini Hasan Umi Baroroh Indri Novia Madhani Zahra Silmi Muscifa Mia Tria Novianti Muhamad Abidin Muhammad Yusuf Toto Subroto 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
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
