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Design and Molecular Dynamics Evaluation of AZ67-Derived Allosteric PFKFB3 Modulators for Anticancer Metabolic Drug Discovery

A. Mohammed J. Kadhim Taher al-Isawi Muqdad Khamis
· 0 citations · 45 references

TL;DR

This study redesigned the AZ67 allosteric scaffold to prioritise computational leads for anticancer metabolic drug discovery and selected the least variable ligand trajectory among the derivatives and an MM/GBSA profile near -65 kcal/mol versus approximately -40 kcal/mol for AZ67.

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