Database mining of ZINC15 natural compounds reveals potential thyroid receptor β agonists for NAFLD management: an <i>in silico</i> study
A multi-step docking–MD–MM/GBSA workflow reduced 47 199 ZINC15 natural compounds to two THR-β-selective agonists guided by key Arg316 contacts and provided promising clues for NAFLD treatment.
Authors
- Michel Hosny (ORCID: https://orcid.org/0000-0002-2087-4106)
- Mansour Sobeh (ORCID: https://orcid.org/0000-0002-2719-8534)
- Mohamed A. O. Abdelfattah (ORCID: https://orcid.org/0000-0003-1964-3420)
- Ahmet Buğra Ortaakarsu (ORCID: https://orcid.org/0000-0003-3317-9505)
Institutions
- American University of the Middle East (KW)
- Université Mohammed VI Polytechnique (MA)
- Gazi University (TR)
Publication Details
- Journal
- Digital Discovery
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5dd00146c
- Primary Topic
- Liver Disease Diagnosis and Treatment
- Type
- article
- Field-Weighted Citation Impact
- 0.00