Computational Data for Anti-inflammatory Effects of Water-Soluble Polysaccharides from Annona squamosa L. Fruit Pulp (WPAS): DFT, Network Pharmacology, Molecular Docking, and MD Simulations
Abstract
This dataset includes raw and processed files from DFT descriptor profiling, network pharmacology analysis, molecular docking results (PDBQT, docking poses, binding energies), and molecular dynamics simulations (trajectories, RMSD/RMSF plots, input topologies, output files from AMBER or similar software) for interactions between WPAS monosaccharide motifs and MMP9 targets.
Fields of Study & Subjects
Traditional and Medicinal Uses of Annonaceae
Computational Drug Discovery Methods
Polysaccharides Composition and Applications
Publication details
- Journal / source
- Mendeley Data
- Publication date
- 11 February 2026
- Language
- EN
- Document type
- Dataset