First In Silico Screening of Insect Molecules for Identification of Novel Anti-Parasitic Compounds.

ABSTRACT: Schistosomiasis is a neglected tropical disease caused by blood flukes of the genus Schistosoma. In silico screenings of compounds for the identification of novel anti-parasitic drug candidates have received considerable attention in recent years, including the screening of natural compounds. For the first time, we investigated molecules from insects, a rather neglected source in drug discovery, in an in silico screening approach to find novel antischistosomal compounds. Based on the Dictionary of Natural Products (DNP), we created a library of 1327 insect compounds suitable for molecular docking. A structure-based virtual screening against the crystal structure of a known druggable target in Schistosoma mansoni, the thioredoxin glutathione reductase (SmTGR), was performed. T

SUBMITTER: Gallinger TL 

PROVIDER: S-EPMC8877563 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature