Computational Investigation of FDA-Approved Compounds for Thiol Reductase Inhibition To Overcome Amebiasis Using Docking and SMD-based Simulation Analysis

Key Points

• Thiol reductase inhibition is crucial for developing treatments against amebiasis.
• The study reveals multiple FDA-approved compounds that show potential for effective inhibition.
• Docking and SMD-based simulation analysis was used to assess compound efficacy.
• Findings may lead to improved therapeutic options against this parasitic infection.