ArticlePloS one2024
Insilico discovery of novel Phosphodiesterase 4 (PDE4) inhibitors for the treatment of psoriasis: Insights from computer aided drug design approaches.
Article in PloS one, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Integrated Biochemical and Cellular Validation of SIP0401 as an Isoform-preferential PDE4B Inhibitor.Molecular biology reports · 2026Article
- From Plant to Target: Uncovering a Novel Anti-Inflammatory Compound inMolecules (Basel, Switzerland) · 2026Article
- Article
- The Therapeutic Potential ofInternational journal of molecular sciences · 2025Article
- PDE4 inhibitors in psoriasis therapy: current insights and future directions.Inflammopharmacology · 2025Review
- Comprehensive computational strategies for multi-target drug discovery in inflammatory bowel disease utilizing bioactive compounds.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Psoriasis is chronic immune-mediated inflammatory disorder characterized by various comorbidities, erythematous plaques with silvery scale which can lead to psoriatic arthritis. The phosphodiesterase 4 (PDE4) protein is a potential drug target to control Psoriasis. In the current study, pharmacophore-based virtual screening of Diversity library of ChemDiv database was first performed, and then the screened hits were docked to the active site of PDE4 to choose the best binding modes. Forty-six hits generated during the virtual screening were prepared and docked to the PDE4 receptor by SP docking module of glide. The binding affinities of the selected hits were calculated by molecular docking and based on the affinities, ten hits were selected for the bioactivity scores prediction and ADMET analysis. Based on the ADMET profiling, four hits D356-2630, C700-2058, G842-0420 and F403-0203 were processed to MD simulations for stability analysis. The outcomes showed that these compounds showed strong binding with proteins with better binding free energies. Based on the results of our study, we proposed that these hits can function as lead in the biological assays and in vitro studies are required to develop the novel drug candidates.
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