ArticleJournal of biological engineering2022
Structural insights into inhibition of PRRSV Nsp4 revealed by structure-based virtual screening, molecular dynamics, and MM-PBSA studies.
Article in Journal of biological engineering, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 27 citations in OpenAlex.
- Research progress on NSP4 protein of porcine reproductive and respiratory syndrome virus.Veterinary research communications · 2026Review
- Targeting norovirus RdRp: A computational study on the inhibitory potential of ursolic acid and apigenin-7-O-glucoside.Journal of Taibah University Medical Sciences · 2025Article
- Porcine reproductive and respiratory syndrome virus nsp5 inhibits the activation of the Nrf2/HO-1 pathway by targeting p62 to antagonize its antiviral activity.Journal of virology · 2025Article
- Baicalein inhibits PRRSV through direct binding, targeting EGFR, and enhancing immune response.Veterinary research · 2025Article
- Selective protease inhibitors from secondary metabolites of Philippine medicinal plants against porcine epidemic diarrhea virus: A computational veterinary drug discovery approach.Open veterinary journal · 2024Article
- A nanobody inhibiting porcine reproductive and respiratory syndrome virus replication via blocking self-interaction of viral nucleocapsid protein.Journal of virology · 2024Article
- Veterinary systems biology for bridging the phenotype-genotype gap via computational modeling for disease epidemiology and animal welfare.Briefings in bioinformatics · 2024Review
- Whole-genome analysis of the recombination and evolution of newly identified NADC30-like porcine reproductive and respiratory syndrome virus strains circulated in Gansu province of China in 2023.Frontiers in veterinary science · 2024Article
- The discovery of subunit-selective GluN1/GluN2B NMDAR antagonist via pharmacophere-based virtual screening.Experimental biology and medicine (Maywood, N.J.) · 2023Article
- Identification of histidine kinase inhibitors through screening of natural compounds to combat mastitis caused by Streptococcus agalactiae in dairy cattle.Journal of biological engineering · 2023Article
- Molecular Structural Analysis of Porcine CMAH-Native Ligand Complex and High Throughput Virtual Screening to Identify Novel Inhibitors.Pathogens (Basel, Switzerland) · 2023Article
- Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations.Journal of biological engineering · 2023Article
- Development of Computational In Silico Model for Nano Lipid Carrier Formulation of Curcumin.Molecules (Basel, Switzerland) · 2023Article
- Structural Analysis, Multi-Conformation Virtual Screening and Molecular Simulation to Identify Potential Inhibitors Targeting pS273R Proteases of African Swine Fever Virus.Molecules (Basel, Switzerland) · 2023Article
- Structure-based virtual screening and molecular dynamics studies to explore potential natural inhibitors against 3C protease of foot-and-mouth disease virus.Frontiers in veterinary science · 2023Article
- Investigating Multi-Target Antiviral Compounds by Screening of Phytochemicals From Neem (Frontiers in veterinary science · 2022Article
- Vetinformatics from functional genomics to drug discovery: Insights into decoding complex molecular mechanisms of livestock systems in veterinary science.Frontiers in veterinary science · 2022Review
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundPorcine reproductive and respiratory syndrome respiratory sickness in weaned and growing pigs, as well as sow reproductive failure, and its infection is regarded as one of the most serious swine illnesses worldwide. Given the current lack of an effective treatment, in this study, we identified natural compounds capable of inhibiting non-structural protein 4 (Nsp4) of the virus, which is involved in their replication and pathogenesis.
resultsWe screened natural compounds (n = 97,999) obtained from the ZINC database against Nsp4 and selected the top 10 compounds for analysing protein-ligand interactions and physicochemical properties. The five compounds demonstrating strong binding affinity were then subjected to molecular dynamics simulations (100 ns) and binding free energy calculations. Based on analysis, we identified four possible lead compounds that represent potentially effective drug-like inhibitors.
conclusionsThese methods identified that these natural compounds are capable of inhibiting Nsp4 and possibly effective as antiviral therapeutics against PRRSV.
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