Identification of Praziquantel derivatives to target serpin for inhibiting Schistosoma infection in human: using molecular docking and network pharmacology approach

Abstract

The present research highlights the critical importance of understanding S. mansoni infection in global public health. Using a network-based pharmacological approach, this study explores parasite biology, disease mechanisms, and potential treatments. Praziquantel and its derivatives are identified as key drugs for treating schistosomiasis. ADMET and molecular docking predict the preferred binding orientation of drug candidates, like Mol4, with target proteins. Analyzing network pharmacology, disease classification, enrichment studies, and pathways reveals the biological processes influenced by these candidates. The research emphasizes the need for comprehensive healthcare in endemic regions and identifies critical pathways and target proteins, such as zinc-binding proteins and endopeptidases, as promising drug targets. The integration of molecular docking and network pharmacology provides a strong platform for advancing drug development and devising effective treatment strategies against this debilitating parasitic infection, ultimately contributing to the enhancement of global public health.

Keywords

• Schistosomiasis
• host–parasite interaction
• parasite biology
• Praziquantel