ArticleCureus2025
In Silico Analysis of Saroglitazar and Ferulic Acid Binding to Human Ketohexokinase: Implications for Metabolic Dysfunction-Associated Steatotic Liver Disease (MASLD).
Article in Cureus, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
1 citing paper in PubMed.
- Pharmacophore-based virtual screening andFrontiers in pharmacology · 2025Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundNon-alcoholic fatty liver disease renamed as metabolic dysfunction-associated steatotic liver disease (MASLD) and a global health issue that causes excessive liver fat deposition without alcohol usage. Basic fatty liver to non-alcoholic steatohepatitis can lead to liver fibrosis, cirrhosis, and hepatocellular carcinoma. Role of research is vital due to the multifaceted, complex pathophysiology and the increasing incidence of a sedentary lifestyle. Computational network pharmacology, docking and dynamics studies of saroglitazar and ferulic acid with human ketohexokinase (KHK) were conducted to propose potential MASLD management.
methodUtilized computational methodologies were utilized to examine binding interactions of saroglitazar (compound identifier (CID): 60151560) and ferulic acid (CID: 445858) with human ketohexokinase (KHK: P50053, Protein Data Bank (PDB) ID: 6W0W). Active site analysis was done by using the Conserved Domain Database (CDD) server (Collaborative Drug Discovery, Burlingame, California) and BIOVIA Discovery Studio 2019 (Dassault Systèmes, Vélizy-Villacoublay, France). The best PDB complex was used for molecular dynamics simulation and trajectory analysis on 100 ns, and functional associations were checked based on network analysis using the Search Tool for Interactions of Chemicals (STITCH) server (STITCH Consortium (EMBL), Heidelberg, Germany).
resultsHuman ketohexokinase (KHK) protein (UniProt ID: P50053) was obtained. Additional KHK PDB Structure (6W0W) was retrieved for docking calculation. PubChem Database 2 Structure-Data File (SDF) files (National Center for Biotechnology Information (NCBI), U.S. National Library of Medicine, Bethesda, Maryland), ferulic acid (CID: 445858) and saroglitazar (CID: 60151560) were used as ligands. Active site residues were identified using the CDD server and BIOVIA Discovery Studio 2019. Further, identified active site residues, i.e., Arg
conclusionThe study shows that saroglitazar and ferulic acid are potent KHK inhibitors for metabolic diseases, including MASLD, suggesting multi-target treatments.
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