Research Information System
INTERNATIONAL JOURNAL OF SECONDARY METABOLITE, vol.9, no.4, pp.106-116, 2025 (Scopus)
Lucifensin is an antimicrobial component structurally located in Lucilia sericata and functions as a defensin. Lucilia sericata larvae are used in the treatment of chronic wounds which are named Maggot Debridement Therapy. While the larvae perform debridement at the wound site, larval secretions also exhibit antimicrobial effects. Lucifensin is believed to be the key component underlying the mentioned debridement feature. This study aims to enhance the protein structure prediction accuracy of lucifensin through in silico approaches and to reveal its potential inhibitory effects on structures involved in atopic dermatitis, a chronic inflammatory disease. The genome mining of Lucilia sericata has revealed the structural proteins it secretes. Simultaneously, the three-dimensional structures of lucifensin were modeled, validated, and its active regions predicted. Through protein-protein docking and molecular dynamics, antagonist effects on JAKKinase 1 and Phosphodiesterase 4, which are involved in atopic dermatitis, were identified with high binding affinity. The structural dynamics observed through the analyses indicate that the target protein-lucifensin complexes maintained consistent binding with minimal changes in their backbones over a 500 ps simulation period, potentially enabling inhibition within the protein's active pockets through various chemical bonds. These findings reveal that this lucifensin holds promise as a potential lead compound for developing new drugs targeting proteins associated with atopic dermatitis. The in silico analyses highlight the significant potential biochemical mechanisms underlying the investigation of lucifensin as a drug molecule, laying a foundation for further research and in vitro exploration, ultimately aiming to advance drug discovery strategies for the treatment of atopic dermatitis and other dermal diseases.