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Updated: Sep 9, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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ADMET誘導ドッキングとGROMACS 分子ダイナミクスZiziphus lotus フィトケミカル KRAS スイッチ-I/IIの変異不可知性アロステリック安定剤を発見

Abdessadek Rahimi1, Oussama Khibech1, Abdessamad Benabbou1

  • 1Laboratory of Applied Chemistry and Environment (LCAE), Faculty of Science, University Mohammed Premier, Bd. Med VI B.P. 717, Oujda 60000, Morocco.

Pharmaceuticals (Basel, Switzerland)
|August 28, 2025
PubMed
まとめ

ジジフス・ロータスの天然化合物であるハイパーンは 変異性無効のKRAS阻害剤として有望です これらのフェノリックはKRASを不活性状態に閉じ込め,がん治療における大きなギャップを解決する可能性があります.

キーワード:
KRASの抑制ジジフス・ロータスハイペリン分子ドッキング分子ダイナミクスシミュレーション

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