Molecular docking approaches in mycetoma: Toward improved patient management
Abstract
Mycetoma is a neglected tropical disease characterised by chronic, granulomatous inflammation of the subcutaneous tissues, often leading to disfigurement, disability, and significant socioeconomic burdens. Caused by a diverse array of bacterial and fungal pathogens, eumycetoma is predominantly driven by Madurella mycetomatis, and current treatment strategies are limited and often ineffective. Conventional antifungal therapies, such as itraconazole, require prolonged administration, frequently combined with surgical interventions, yet cure rates remain suboptimal, and recurrence is common. The formidable protective grain, comprising microbial material, melanin, and host-derived substances, acts as a physical and biochemical barrier, impeding the penetration and efficacy of drugs. Additionally, issues such as toxicity, resistance, and high costs further complicate management, underscoring the urgent need for novel therapeutic strategies. Recent advancements in computational drug discovery, particularly molecular docking, offer promising avenues to accelerate the identification of effective anti-mycetoma agents. Molecular docking simulates the interaction between small molecules and target proteins, enabling rapid virtual screening of large compound libraries, including natural products, existing drugs, and synthetic molecules, against key pathogenic targets. This structure-based approach helps prioritise candidates with high binding affinity, guiding subsequent experimental…
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