IN SILICO Discovery OF NDM-1 METALLO-¿-LACTAMASE INHIBITORS: AGAINST KLEBSIELLA PNEUMONIAE A Computational Drug Approach

This book presents a comprehensive in silico drug discovery study focused on identifying potential inhibitors of New Delhi metallo-ß-lactamase-1 (NDM-1), a key enzyme responsible for extensive ß-lactam antibiotic resistance in Klebsiella pneumoniae. The work addresses the growing global threat of antimicrobial resistance and emphasizes the urgent need for novel therapeutic strategies against NDM-1-producing pathogens.The study follows a systematic computational workflow that includes protein retrieval and active-site identification, molecular docking, virtual screening, ADMET and toxicity prediction, and molecular dynamics (MD) simulations. The crystal structure of NDM-1 (PDB ID: 6NY7) was used as the target protein, and docking model validation was performed using the native ligand interactions.The findings conclude that the identified sulfonamide derivatives exhibit strong binding affinity, favorable ADME profiles, low toxicity, and stable interaction with NDM-1. The book establishes these compounds as potential lead candidates for further experimental validation and development against infections caused by NDM-1-producing Klebsiella pneumoniae.