Mobilising Computational Strategies in Enzyme Inhibition: Reconciling Therapeutic Innovation and Environmental Integrity from Molecular Targets to Ecosystem Disruptors

Abstract: Enzyme inhibition has become a cornerstone of modern therapeutics, targeting key molecular pathways implicated in cancer, metabolic disorders, and infectious diseases. This review explores diverse strategies of enzyme inhibition from classical active site-directed inhibitors to innovative biofilm-targeting enzymatic cocktails, emphasising their clinical utility. Beyond medicine, enzyme inhibitors are routinely employed to modulate nitrogen fixation, methanogenesis, and microbial dynamics in industrial and environmental settings. However, this dual-edged sword reveals its paradox: the very agent that heals can also harm. Their ecological persistence and bioaccumulation risks disrupt microbial ecosystems, foster antibiotic resistance, and affect non-target organisms. This review navigates the fine line between pharmaco-logical promise and environmental peril, evaluating risk assessment frameworks, mitigation strategies, and forward-looking approaches such as high-throughput screening, machine learning, and enzyme engineering. Ultimately, it advocates for a symbiotic integration of pharmaceutical innovation and environmental stewardship to create eco-friendly strategies that can enhance therapeutic efficacy without compromising ecological balance.