Preparation of small compounds and target molecules

Prediction of the biological activity of small compounds

Molecular docking and molecular dynamics simulations of small compounds against IL-8

MM-PBSA binding energy calculation

Protein-peptide molecular docking study against LL-37

Prediction of small compound toxicity profiles

IL-8 macromolecule crystal structure and energy minimization process

Small compounds chemical structure and biological activity properties

Investigation of the interactions between IL-8 and small compounds

Interaction between IL-8 and ZINC small-molecule complexes in motion

Evaluation of MM-PBSA and the occupancy of hydrogen bonds (HBond) calculations

Recognition of the molecular interactions between IL-8 and ZINC in contrast to LL-37

Investigation of the toxicity characteristics of small compounds