Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies

Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies

Pin1 is a pivotal player in interactions with a diverse array of phosphorylated proteins closely linked to critical processes such as carcinogenesis and tumor suppression. Its axial role in cancer initiation and progression, coupled with its overexpression and activation in various cancers render it...

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Bibliographic Details
Main Authors: Abdulrahim A. Alzain, Fatima A. Elbadwi, Tagyedeen H. Shoaib, Asmaa E. Sherif, Wadah Osman, Ahmed Ashour, Gamal A. Mohamed, Sabrin R. M. Ibrahim, Eun Joo Roh, Ahmed H. E. Hassan
Format: Article
Language:English
Published: Frontiers Media S.A. 2024-01-01
Series:Frontiers in Chemistry
Subjects:
Pin1
cancer
pharmacophore modeling
molecular docking
MM-GBSA
molecular dynamics
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2024.1339891/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2024.1339891/full

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