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Integrated molecular docking, toxicity prediction, and molecular dynamics simulations studies to identify potential antimalarial candidates targeting enoyl-acyl carrier protein reductase enzyme

Abozur Mohamed Mohyeldin Khalil Carlos Eliel Maya-Ramírez A. A. Razzak Mahmood Ebaa Mohammed Alfatih Ahmed Mosab Yahya Al-Nour B. Yousef
Aug 2026 · In Silico Pharmacology · Vol 14 · 0 citations · 35 references
Medicine

TL;DR

A cost-effective computational workflow for prioritizing ENR inhibitors is demonstrated, providing a foundation for the development of novel antimalarial agents and highlighting Cd3 and Cd5 as the most promising candidates for further development.

DOI PubMed Semantic Scholar
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