A network pharmacology-based potential of Amaryllidaceae alkaloids in the fight against scabies

Scabies is a contagious parasitic skin infection caused by Sarcoptes scabiei mites, which is classified by WHO as a neglected tropical disease. The current study aims at shedding light on the scabicidal potential of some bioactive Amaryllidaceae alkaloids. All collected compounds were filtered based on ADME analysis, to yield 74 compounds for further in silico screening analysis. Network pharmacology predicted the anti-scabies and antipruritic potential of these alkaloids, via identification of key protein targets associated with scabies. This was achieved by analyzing data from bioinformatics databases. A Protein-Protein Interaction (PPI) network was constructed. Gene ontology analysis was performed. Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis was also conducted. The investigations highlighted the genes crucial for immune response as CDC42BPA, PAK4, PAK6, PIK3CB, skin integrity as CTNND1), detoxification as EPHX1, GSTZ1 and cytoskeletal dynamics as IQGAP2, BAIAP2, and RTN). The docking results against the Glutathione S-transferase (GST) enzyme showed that most of the molecules attained moderate to strong docking scores with a special focus on cliviamartine and cripowellin B (S = −6.79 and −6.26 kcal/mol, respectively); compared to the co-crystallized ligand (S = −6.01 kcal/mol). The current work suggests that Amaryllidaceae alkaloids hold great potential as future candidates and offer novel therapeutic strategies for treating scabies.