Design and Molecular Dynamics Evaluation of AZ67-Derived Allosteric PFKFB3 Modulators for Anticancer Metabolic Drug Discovery
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.
A. Mohammed, J. Kadhim, Taher al-Isawi et al.
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