Artificial Intelligence Aided Discovery of New Classes of Antiprotozoal Agents for Chagas Disease

March 31, 2021
Events, ACS2021

At the American Chemical Society Spring 2021 Virtual Meeting & Expo, several Atomwise members and partners were selected to present their research and work. Learn what our Atoms have been working on below and visit Atomwise at ACS Spring 2021 Virtual Meeting & Expo for other presentation sessions. 

Mostafa Ahmed, PhDMostafa Ahmed, PhD 

Co-Authors: Benjamin Perry, PhD (Drugs for Neglected Diseases initiative), Kong Nguyen, PhD (Atomwise)

Title: Artificial Intelligence Aided Discovery of New Classes of Antiprotozoal Agents for Chagas Disease

Division: MEDI



Chagas disease is caused by the protozoan parasite Trypanosoma cruzi (T. cruzi), which can result in a lifelong infection and can also be life threatening. Unfortunately, currently available therapeutics require prolonged treatment, are often poorly tolerated and have inconsistent efficacy in the chronic phase of the disease. Hence, it is imperative to discover novel classes of therapeutics for this disease. PEX14, an essential protein for glycosomal biogenesis and protein targeting, has emerged as a validated target for antiprotozoal therapy. The inhibition of the PEX14-PEX5 protein-protein interaction has shown to disrupt glycosomal import leading to ATP depletion, glucose toxicity, and metabolic collapse resulting in parasite death. We have successfully discovered novel classes of protein-protein interaction inhibitors targeting PEX14-PEX5 using AtomNet® technology, a machine learning model trained to predict protein-ligand binding, that display excellent antiprotozoal activities with low toxicity profiles. The results of the screening and bioassays of the new compounds will be presented.


Poster Presentation

ACSSpring2021-Poster-Ben Perry


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