ArticleMolecules (Basel, Switzerland)2025
Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric Pocket.
Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Structural basis of phosphodiesterase-5 conformational organization revealed by a PDE6/PDE5 chimera.The Journal of biological chemistry · 2026Article
- Integrated Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulations Accelerate the Discovery of Novel PDE1 Inhibitors with Potential for the Treatment of Idiopathic Pulmonary Fibrosis.Molecules (Basel, Switzerland) · 2026Article
- Membrane-Mediated Action of Phosphodiesterase 5 Inhibitors.Pharmaceutics · 2025Article
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Authors and funding
5 authors.
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Abstract
Phosphodiesterase-5 (PDE5) is a potent therapeutic target for the treatment of male erectile dysfunction and pulmonary arterial hypertension with several drugs available on the market. However, most of the reported PDE5 inhibitors lack specificity over PDE6, a holoenzyme in eleven PDE families, which may cause various adverse effects. Targeting a unique allosteric pocket has proved to be an effective approach to designing selective PDE5 inhibitors. In the present study, an integrated virtual screening procedure consisting of pharmacophore modeling screening, molecular docking, molecular dynamics simulations, and binding free energy calculations was applied to the discovery of novel PDE5 inhibitors targeting the allosteric pocket. Seven out of thirty-three molecules purchased from the SPECS database (a hitting accuracy of 21%) with novel scaffolds were PDE5 inhibitors with enzymatic inhibition ratios of more than 50% at a concentration of 10 μM. Predicted binding patterns indicate these hits fit well in the allosteric pocket in PDE5. In particular, compound AI-898/12177002 (IC
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