A comprehensive study utilizing QSAR, virtual screening, molecular docking, molecular dynamics, and MM/GBSA analyses reveals natural diterpenoid and coumarin glycosides as promising caspase-1 inhibitors

This record contains the supplementary materials associated with the manuscript entitled "A comprehensive study utilizing QSAR, virtual screening, molecular docking, molecular dynamics, and MM/GBSA analyses reveals natural diterpenoid and coumarin glycosides as promising caspase-1 inhibitors". The files include molecular docking results, molecular dynamics analyses, MM/GBSA calculations, QSAR model validation data, and additional figures and tables supporting the findings presented in the manuscript.