In silico drug discovery and molecular dynamics simulation for targeting neonatal pneumonia and bronchopulmonary dysplasia

BackgroundNeonatal pneumonia and bronchopulmonary dysplasia (BPD) are major causes of morbidity and mortality in preterm infants, driven by excessive inflammation involving the NOD-like receptor family pyrin domain-containing 3 (NLRP3) inflammasome. This study employed in silico drug discovery, including virtual screening, molecular docking, ADMET profiling, molecular dynamics (MD) simulations, and MM/PBSA calculations, followed by preliminary in vitro validation to identify novel NLRP3 inhibito