Integrative GC-MS, network pharmacology, and molecular dynamics elucidate synergistic anti-diabetic mechanisms of Chongqing Citrus reticulata ‘Dahongpao’ volatile oil via multi-target stabilization
Citrus reticulata 'Dahongpao' essential oil combats diabetes through synergistic multi-target modulation, validated by dynamic ligand-protein stability and energetics. This study presents an in silico framework that integrates phytochemical profiling and computational analyses to facilitate natural product drug discovery.
Authors
- Shujaat Ahamd
- Wanting Zhong
- JIan Wang
- Jie Luo
- YaYi Xiong
Institutions
- Shaheed Benazir Bhutto University (PK)
- Chongqing University (CN)
- Chongqing Academy of Chinese Materia Medica (CN)
- Chongqing Medical University (CN)
Publication Details
- Journal
- PLoS ONE
- Published
- 2026-01-16
- DOI
- https://doi.org/10.1371/journal.pone.0338723
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Chongqing Medical University
- Chongqing Municipal Education Commission
- Centre Scientifique et Technique du Bâtiment