Computational Workflow to Design Novel Vaccine Candidates and Small-Molecule Therapeutics for Schistosomiasis

Overview

Journal Pathogens

Date 2024 Oct 25

PMID 39452722

Authors

Emmanuel Oluwadare Balogun

Gideon Ibrahim Joseph

Samuel Charles Olabode

Naziru Abdulkadir Dayaso

Ammar Usman Danazumi

Rachael Bashford-Rogers

James H McKerrow

Ghulam Jeelani

Conor R Caffrey

Affiliations

Soon will be listed here.

Abstract

Human schistosomiasis, caused by the trematode, is a neglected parasitic disease affecting over 250 million people worldwide. There is no vaccine, and the single available drug is threatened by drug resistance. This study presents a computational approach to designing multiepitope vaccines (MEVs) targeting the cercarial (CMEV) and schistosomular (SMEV) stages of schistosomes, and identifies potential schistosomicidal compounds from the Medicine for Malaria Ventures (MMV) and SuperNatural Database (SND) libraries. The designed vaccines (CMEV and SMEV) are engineered to provoke robust immune responses by incorporating a blend of T- and B-cell epitopes. Structural and immunoinformatics evaluations predicted robust interactions of CMEV and SMEV with key immune receptors and prolonged immune responses. In addition, molecular docking identified several compounds from the MMV and SND libraries with strong binding affinities to vital cathepsin proteases, indicating their potential as schistosomicidal agents. Our findings contribute to the potential development of effective vaccines and drugs against schistosomiasis.

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