ArticleJournal of biological engineering2023
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.
Article in Journal of biological engineering, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Design, Synthesis and Antiviral Evaluation of Pyrido[1,2-Molecules (Basel, Switzerland) · 2026Article
- Identification of PEDV inhibitors targeting 3CL protease.Virologica Sinica · 2025Article
- Article
- Fc-Binding Cyclopeptide Induces Allostery from Fc to Fab: Revealed Through in Silico Structural Analysis to Anti-Phenobarbital Antibody.Foods (Basel, Switzerland) · 2025Article
- Identifying Inhibitor-SARS-CoV2-3CLMolecules (Basel, Switzerland) · 2025Article
- Computer-aided drug design for the double-membrane vesicle pore complex inhibitors against SARS-CoV-2.Frontiers in microbiology · 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
- Antiviral activity of luteolin against porcine epidemic diarrhea virus in silico and in vitro.BMC veterinary research · 2024Article
- Veterinary systems biology for bridging the phenotype-genotype gap via computational modeling for disease epidemiology and animal welfare.Briefings in bioinformatics · 2024Review
- A computational assay for identifying millet-derived compounds that antagonize the interaction between bisphenols and estrogen-related receptor gamma.Frontiers in pharmacology · 2024Article
- 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
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Authors and funding
3 authors.
Funding
Abstract
backgroundThe porcine epidemic diarrhea virus (PEDV) represents a major health issue for piglets worldwide and does significant damage to the pork industry. Thus, new therapeutic approaches are urgently needed to manage PEDV infections. Due to the current lack of a reliable remedy, this present study aims to identify novel compounds that inhibit the 3CL protease of the virus involved in replication and pathogenesis.
resultsTo identify potent antiviral compounds against the 3CL protease, a virtual screening of natural compounds (n = 97,999) was conducted. The top 10 compounds were selected based on the lowest binding energy and the protein-ligand interaction analyzed. Further, the top five compounds that demonstrated a strong binding affinity were subjected to drug-likeness analysis using the ADMET prediction, which was followed by molecular dynamics simulations (500 ns), free energy landscape, and binding free energy calculations using the MM-PBSA method. Based on these parameters, four putative lead (ZINC38167083, ZINC09517223, ZINC04339983, and ZINC09517238) compounds were identified that represent potentially effective inhibitors of the 3CL protease.
conclusionTherefore, these can be utilized for the development of novel antiviral drugs against PEDV. However, this requires further validation through in vitro and in vivo studies.
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