Identification and therapeutic investigation of biomarker genes underpinning hepatocellular carcinoma: an in silico study utilising molecular docking and dynamics simulation
Abstract
Background: Hepatocellular carcinoma (HCC) is the third leading cause of cancer-related mortality globally, and ranks fifth in terms of incidence. It primarily affects males and has a high prevalence in Asia. Risk factors include hepatitis B and C, liver cirrhosis, nonalcoholic fatty liver disease (NAFLD), and alcohol consumption. Late-stage diagnosis results in a poor survival rate of approximately 20%, underscoring the need for early detection methods to improve the survival rates. This study aimed to identify prognostic biomarkers for HCC through bioinformatic analysis of microarray datasets, providing insights into potential therapeutic targets.
Methods: We analyzed five microarray datasets, comprising 402 HCC samples and 121 control samples. To identify relevant biological pathways, we conducted differential gene expression, Gene Ontology (GO), and KEGG pathway enrichment analyses. We identified hub genes and quantitatively assessed transcription factors and microRNAs targeting these genes. Additionally, molecular docking and dynamic simulations (100 ns) were used to identify potential drug candidates capable of inhibiting the activity of differentially expressed hub genes.
Results: Our bioinformatic approach identified several promising HCC biomarkers. Among these, CDK1/CKS2 was identified as a key therapeutic target, with a regulatory role in HCC pathogenesis, suggesting its potential for further investigation. Digoxin (DB00390) has been highlighted as a potential…
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