Bioorganic & medicinal chemistry letters, 2020-01, Vol.30 (2), p.126793-126793, Article 126793
2020
Volltextzugriff (PDF)
Details
- Autor(en) / Beteiligte
- Titel
- Virtual screening to identify potent sepiapterin reductase inhibitors
- Ist Teil von
- Bioorganic & medicinal chemistry letters, 2020-01, Vol.30 (2), p.126793-126793, Article 126793
- Ort / Verlag
- England: Elsevier Ltd
- Erscheinungsjahr
- 2020
- Quelle
- Elsevier ScienceDirect Journals
- Beschreibungen/Notizen
- [Display omitted] Sepiapterin reductase has been identified as a potential drug target for neuropathic and inflammatory pain. Virtual screening was executed against a publicly available x-ray crystal structure of sepiapterin reductase. A set of structurally diverse and potent sepiapterin reductase inhibitors was identified. This set of compounds with favorable ligand efficiency and lipophilic efficiency are tractable for further optimization. An SAR follow-up library was synthesized based on one of the virtual screening hits exploring SAR.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 0960-894XeISSN: 1464-3405DOI: 10.1016/j.bmcl.2019.126793Titel-ID: cdi_proquest_miscellaneous_2315970784
- Format
- –
- Schlagworte
- Alcohol Oxidoreductases - antagonists & inhibitors, Alcohol Oxidoreductases - metabolism, Binding Sites, Docking, Drug Evaluation, Preclinical, Enzyme Inhibitors - chemistry, Enzyme Inhibitors - metabolism, High-Throughput Screening Assays, Humans, MOE, Molecular Docking Simulation, Pain, Protein Structure, Tertiary, Sepiapterin reductase, Structure-Activity Relationship, Sulfonamides, Sulfonamides - chemistry, Sulfonamides - metabolism, Virtual screening