De Novo Design of Cathepsin B1 Inhibitors as Potential Anti-Schistosomal Agents Using Computational Studies.

ABSTRACT:

Background

Schistosomiasis is the world's second most devastating disease after malaria and the leading cause of disease and mortality for more than 200 million people in developing countries. Cysteine proteases, in particular SmCB1, are the most well-researched biological targets for this disorder.

Objective

To apply computational techniques to design new antischistosomal agents against SmCB1 protein with favorable pharmacokinetic properties.

Methods

The smCB1 receptor-based pharmacophore model was created and used to screen 567,000 fragments from the Enamine library. The best scoring fragments have been linked to build novel compounds that were subjected to molecular docking, MM-GBSA free energy estimation, ADME prediction, and molecular dynamics.

Results

A s

SUBMITTER: Alzain AA 

PROVIDER: S-EPMC9355347 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature