ArticleEnvironmental science and pollution research international2022
Abscisic acid and aloe-emodin against NS2B-NS3A protease of Japanese encephalitis virus.
Article in Environmental science and pollution research international, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 23 citations in OpenAlex.
- NS2B-D55E and NS2B-E65D Variations Are Responsible for Differences in NS2B-NS3 Protease Activities Between Japanese Encephalitis Virus Genotype I and III in Fluorogenic Peptide Model.International journal of molecular sciences · 2024Article
- Natural products and derivatives as Japanese encephalitis virus antivirals.Pathogens and disease · 2024Review
- Review
- Molecular Insights into the Specific Targeting ofInternational journal of molecular sciences · 2024Article
- Aloe-emodin: Progress in Pharmacological Activity, Safety, and Pharmaceutical Formulation Applications.Mini reviews in medicinal chemistry · 2024Review
- Review
- In Silico Investigation of the Molecular Mechanism of PARP1 Inhibition for the Treatment of BRCA-Deficient Cancers.Molecules (Basel, Switzerland) · 2023Article
- Neuroprotective potentials of ferulic acid against intracerebral hemorrhage COVID-19 through using network pharmacology approach and molecular docking analysis.Current research in toxicology · 2023Article
- Utilization ofPharmaceuticals (Basel, Switzerland) · 2022Review
- Overview of the Biological Activity of Anthraquinons and Flavanoids of the PlantMolecules (Basel, Switzerland) · 2022Review
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Authors and funding
2 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
There are no specific drugs for the treatment of Japanese Encephalitis. Thus, new chemical entities or exploration of existing molecules is required. We have tested the antiviral potential of abscisic acid and aloe-emodin against protease of the Japanese encephalitis virus (JEV) using the computational and target-based assay. Maestro Schrödinger glide suite 2019 was used for molecular docking and dynamic studies, and NS2B-NS3A JEV protease kit was used to confirm protease inhibitory activity of abscisic acid and aloe-emodin. The abscisic acid and aloe-emodin have shown optimum binding affinity towards NS2B-NS3A protease of JEV. Furthermore, molecular dynamic simulation results have also shown the stability of abscisic acid and aloe-emodin within the binding pocket of NS2B-NS3A protease. The ADME parameters of both compounds were also found in an acceptable range. The IC50 values were found to be 100 μg/ml and 7.3 μg/ml for abscisic acid and aloe-emodin respectively which indicate more potency of aloe-emodin over the abscisic acid. However, the toxicity prediction results have shown a good safety profile of abscisic acid as compared to aloe-emodin. Thus, further, more detailed experimental studies are required to develop abscisic acid and aloe-emodin as a specific protease inhibitor of JEV.
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