Molecular docking and quantum-chemical characterization of inhibitory activity of procyanidins and flavonol glucosides from Graptopetalum paraguayense E. Walther against nonstructural proteins of SARS-Cov-2

The dataset includes:

Optimized geometries of all ligands, NSPs and their complexes in gas phase

Total energies (a.u.) and interaction energies (a.u. and kcal mol-1) of the complexes, ligands and NSPs in gas phase and in argon

Mass spectra (full ms) and product ion spectra (ms2) of standards and identified components from GP. 

Output files from quantum-chemical calculations.

pdb files of NSPs

mol files of all complexes