Computational screening campaign reveal natural candidates as potential ASK1 inhibitors: Pharmacophore modeling, molecular docking, MMGBSA calculations, ADMET prediction, and molecular dynamics simulation studies

Computational screening campaign reveal natural candidates as potential ASK1 inhibitors: Pharmacophore modeling, molecular docking, MMGBSA calculations, ADMET prediction, and molecular dynamics simulation studies

Apoptosis Signal Regulating Kinases 1 (ASK 1) is an upstream kinase in the MAPK superfamily. It carries out phosphorylation of other members within the family, leading to the activation of the P38 MAPK pathway and C-JUN-N-terminal kinases. The onset of this activation cascade occurs through the phos...

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Bibliographic Details
Main Authors: Rayan Yousif, Hagar M. Mohamed, Mohammed A. Almogaddam, Khaled M. Elamin, Sabrin R.M. Ibrahim, Bayan E. Ainousah, Ahmed Mohammad Alraddadi, Ehda Ahmad Awad, Abdulrahim A. Alzain
Format: Article
Language:English
Published: Elsevier 2025-06-01
Series:Scientific African
Subjects:
Apoptosis signal-regulating kinases 1
Natural compounds
Health and wellbeing
Molecular docking
Molecular dynamics simulations
ADMET
Online Access:http://www.sciencedirect.com/science/article/pii/S2468227625001048

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http://www.sciencedirect.com/science/article/pii/S2468227625001048

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