Computational Prediction and <i>In Vitro</i> Validation of Potential Molecular Targets Associated with Adverse Reactions of Antimicrobial Drugs in Neonates

) values generally in the micromolar range. MD simulations indicated that the complexes of these drugs with the target proteins maintained relatively stable root mean square deviation (RMSD) values throughout the simulation period. Analysis of intermolecular forces revealed key attractive charge interactions and hydrogen bonds between the drugs and target proteins. This study systematically analyzed the molecular targets associated with antimicrobial drug adverse reactions in neonates by integrating computational and experimental approaches. The findings suggest that these drugs may cause adverse reactions by affecting the function of specific off-target proteins. This discovery provides valuable molecular insights into the mechanisms of adverse reactions and establishes a scientific basis for the rational design of safer drug analogs and for informing future antimicrobial treatment research for neonates.