Potential Utilization of Phenolic Acid Compounds as Anti-Inflammatory Agents through TNF-α Convertase Inhibition Mechanisms: A Network Pharmacology, Docking, and Molecular Dynamics Approach

Abstract

Inflammation is a dysregulated immune response characterized by an excessive release of proinflammatory mediators, such as cytokines and prostanoids, leading to tissue damage and various pathological conditions. Natural compounds, notably phenolic acid phytocompounds from plants, have recently garnered substantial interest as potential therapeutic agents to bolster well-being and combat inflammation recently. Based on previous research, the precise molecular mechanism underlying the anti-inflammatory activity of phenolic acids remains elusive. Therefore, this study aimed to predict the molecular mechanisms underpinning the anti-inflammatory properties of selected phenolic acid phytocompounds through comprehensive network pharmacology, molecular docking, and dynamic simulations. Network pharmacology analysis successfully identified TNF-α convertase as a potential target for anti-inflammatory purposes. Among tested compounds, chlorogenic acid (−6.90 kcal/mol), rosmarinic acid (−6.82 kcal/mol), and ellagic acid (−5.46 kcal/mol) exhibited the strongest binding affinity toward TNF-α convertase. Furthermore, phenolic acid compounds demonstrated molecular binding poses similar to those of the native ligand, indicating their potential as inhibitors of TNF-α convertase. This study provides valuable insights into the molecular mechanisms that drive the anti-inflammatory effects of phenolic compounds, particularly through the suppression of TNF-α production via TNF-α convertase inhibition, thus reinforcing their anti-inflammatory attributes.

Identification of South African Plant-Based Bioactive Compounds as Potential Inhibitors against the SARS-CoV-2 Receptor

“…The higher RMSF values of the compounds bound to the spike S glycoprotein could be attributed to several factors, including the larger size and greater complexity of the spike S glycoprotein, its increased flexibility, and the weaker interactions between the bound compounds and the spike S glycoprotein [43][44][45]. Nonetheless, the average RMSD falls within the expected range (<3 Å) for protein complexes [46,47]. As expected, the complexes exhibiting the lowest RMSD are those with the strongest binding affinities [35].…”

Pharmacological Activities and Molecular Mechanisms of Sinapic Acid in Neurological Disorders

“…SA’s ability to modulate these pathways suggests a potential therapeutic role in mitigating the underlying causes of neuronal damage. Understanding the mechanistic insights of SA at the molecular and cellular levels is pivotal in unraveling its pharmacological potential . Therefore, the focus of this current review is to investigate the protective effects of SA in the context of neurodegenerative diseases.…”