QSAR, molecular dynamics, and biological evaluation of novel myeloperoxidase inhibitors via ligand-based pharmacophore modeling as potential anticancer agents

Maysoon Raed Alnajdawi H. Wahab Belal Alnajjar Ibrahim Aldeeb Mansour Al-Sayed Ahmad Ali Attiq Waqas Ahmad

Aug 2026 · Journal of Computer-Aided Molecular Design · Vol 40 · 1 citation · 57 references

Medicine

TL;DR

The findings from molecular docking, 500-ns molecular dynamics simulations, MM-GBSA calculations, and alanine scanning analyses collectively corroborate a stable binding mode of BTB11556 within the MPO active site, support further investigation of BTB11556 as a candidate compound associated with MPO-targeted therapeutic strategies.

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