GC-MS profiling, network pharmacology, and computational investigations of canola phytochemicals as potential cardioprotective agents

Comprehensive Volatile Metabolite Profiling and Bioactive Marker Discovery of Saposhnikoviae Radix via HS-GC-MS/MS Integrated with Chemometrics and Network Pharmacology

The integration of volatile metabolite profiling, chemometrics, network pharmacology, and molecular docking provides a complementary strategy for the comprehensive quality evaluation of SR and offers a reliable reference for quality control research on other medicinal Apiaceae species.

Integrated GC-MS Profiling and Multi-Scale Computational Analyses Identify Promising Phytochemicals Leads Targeting MAPK14 in Colorectal Cancer

Integrating Metabolomics Data, Network Pharmacology, and Molecular Docking to Investigate the Effect of Aging Times on the Functional Activity of Liupao Tea

Integrating Network Pharmacology and Molecular Docking to Uncover Neuroprotective Phytochemicals From Symplocos racemosa Roxb. in Mitigating Alzheimer's Disease

Findings position SRR as a hypothesis‐generating source of multi‐target candidate molecules and provide a prioritized framework for experimental validation in AD.

NEW INSIGHTS INTO THE PREDICTION OF POTENTIAL PHYTOCOMPOUNDS OF PIMENTA DIOICA STEM VIA DETAILED COMPUTATIONAL INVESTIGATIONS: GCMS STUDIES, NETWORK PHARMACOLOGY, MOLECULAR DOCKING ANALYSIS ON PCOS TARGET PROTEINS

Findings suggest that Pimenta dioica, particularly eugenol, holds promise as a potential lead compound for developing novel early-stage therapeutics for PCOS management.

Elucidating the Therapeutic Mechanism of Puhuaiyin in Rosacea: An Integrated Study Based on Network Pharmacology, Bioinformatics, Molecular Docking, and Molecular Dynamics Simulations.

BACKGROUND Rosacea is a chronic inflammatory skin disorder with limited therapeutic options. Puhuaiyin (PHY), a traditional Chinese medicinal formula, shows clinical efficacy, but its multi-component mechanisms remain unclear. METHODS Chemical constituents of PHY were identified by UPLC-Q-TOF-MS. Network pharmacology...