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ADMET-Guided Docking and GROMACS Molecular Dynamics of <i>Ziziphus lotus</i> Phytochemicals Uncover Mutation-Agnostic Allosteric Stabilisers of the KRAS Switch-I/II Groove

<b>Background/Objectives:</b> Oncogenic KRAS drives ~30% of solid tumours, yet the only approved G12C-specific drugs benefit ≈ 13% of KRAS-mutant patients, leaving a major clinical gap. We sought mutation-agnostic natural ligands from Ziziphus lotus, whose stereochemically rich phenolics may overcom...

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Autors principals: Abdessadek Rahimi, Oussama Khibech, Abdessamad Benabbou, Mohammed Merzouki, Mohamed Bouhrim, Mohammed Al-Zharani, Fahd A. Nasr, Ashraf Ahmed Qurtam, Said Abadi, Allal Challioui, Mostafa Mimouni, Maarouf Elbekay
Format: Artigo
Idioma:Inglês
Publicat: MDPI AG 2025-07-01
Col·lecció:Pharmaceuticals
Matèries:
KRAS inhibition
<i>Ziziphus lotus</i>
hyperin
molecular docking
molecular dynamics simulation
Accés en línia:https://www.mdpi.com/1424-8247/18/8/1110
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