<i>Gallic</i>, <i>Aconitic</i>, and <i>Crocetin</i> Acids as Potential TNF Modulators: An Integrated Study Combining Molecular Docking, Dynamics Simulations, ADMET Profiling, and Gene Expression Analysis

<i>Gallic</i>, <i>Aconitic</i>, and <i>Crocetin</i> Acids as Potential TNF Modulators: An Integrated Study Combining Molecular Docking, Dynamics Simulations, ADMET Profiling, and Gene Expression Analysis

Organic acids, as natural metabolites, play crucial roles in human metabolism and health. Tumor Necrosis Factor (TNF), a pivotal mediator in immune regulation and inflammation, is a key therapeutic target. We evaluated ten organic acids as TNF modulators using in silico molecular docking, followed b...

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Bibliographic Details
Main Authors: Adolat Manakbayeva, Andrey Bogoyavlenskiy, Timur Kerimov, Igor Yershov, Pavel Alexyuk, Madina Alexyuk, Vladimir Berezin, Vyacheslav Dushenkov
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Molecules
Subjects:
TNF
immunomodulator
molecular docking
ADMET
gene expression
Online Access:https://www.mdpi.com/1420-3049/30/15/3175
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