Author

Eman M. E. Dokla

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Aug 2026

Exploring conformational dynamics of the HER2 DFG-flip using machine-learning-guided metadynamics for type II inhibitor design.

Together, these results provide a structurally grounded inactive-state HER2 model and a mechanistic framework for structure-based design of HER2 inhibitors targeting inactive kinase conformations, highlighting the applicability of deep learning CVs to systems of complex free energy landscape.

Muhammad I. Ismail, Mai Adel, Eman M. E. Dokla et al. · Computational biology and ch... · 0 citations

Review Open access Jul 2026

FLT3 inhibitors in AML: from classic scaffolds to next-generation approaches

This review analyzes how hinge contacts, back-pocket occupancy, and warhead placement govern activity across wild-type and mutant FLT3, and links binding mode, covalent engagement, and second-target selection to recurrent resistance biology to guide more resilient FLT3-targeted therapies for high-risk AML.

Fatma M Elmenier, Eman M. E. Dokla, Nermin Samir et al. · RSC Advances · 0 citations