Unlocking the Potential of <i>Citrus limon</i> : Molecular Docking and Simulation for Designing Anti‐Necrotising Fasciitis Drug

The present study evaluates the presence of phytochemicals in Citrus limon that have antibacterial properties against necrotizing fasciitis (NF). Aggressive skin and soft tissue infections resulting from muscle fascia and subcutaneous tissue necrosis are a subgroup of NF. This infection usually spreads along the facial plane, which has a weak blood supply. Because of this, the tissues above are untouched, which could postpone diagnosis and surgery. The infectious process has the potential to spread quickly, infecting the prefacial and facial planes and subsequently infecting the muscle, soft tissue, and skin underneath and above. The purpose of this study was to assess how C. limon phytochemicals work in concert to combat bacterial infections. The current study investigated the pharmacological characteristics, molecular docking, and simulation-based molecular dynamics (MD) of bioactive components and the mechanism of action of C. limon in treating NF. All identified compounds' molecular interactions and binding affinities with the active sites of the CD46/M protein (PDB;3o8e) and CD36/scavenger receptor (PDB;5lgd) were investigated using the molecular docking technique. The crucial pharmacokinetic and drug-likeness characteristics are supported by absorption, distribution, metabolism, excretion, and toxicity (ADMET) research. C. limon essential oils exhibit anticoagulant, antifungal, and antibacterial properties, and as the phytoconstituents exhibit strong antibacterial activities, they can be used to develop antibiotics against NF. As the current study demonstrated important theoretical results, it laid the groundwork for additional experimental validation and clinical trials about the biopotency of C. limon's phytoconstituents.