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<p>In an era where precision medicine demands rapid innovation, molecular docking has emerged as a cornerstone technology that transforms the study of histological biomarkers and disease biology. This review provides a comprehensive overview of molecular docking techniques applied to the exploration of histological biomarkers across diverse disease models. Contemporary approaches such as AutoDock, FlexX, SwissDock, PyRx, Surflex, and ICM, as well as molecular dynamics simulations are discussed in relation to their role in identifying and validating ligand interactions with key protein targets, including SREBP, PPAR-α, FXR, MAO-B, α-synuclein, and HAT. The utility of docking is examined in the context of liver fibrosis, neurodegenerative diseases, cancer, and metabolic disorders, highlighting how in silico screening accelerates the discovery of potential therapeutics such as silymarin, ursolic acid, quercetin, berberine, and diallyl trisulfide. Studies integrating docking with in vitro and in vivo validation demonstrate improved targeting of disease-relevant proteins and the prediction of binding affinities, supporting personalized medicine and drug repurposing. Virtual screening reduces experimental workload by efficiently identifying promising candidates. It also elucidates multi-target interactions and enhances understanding of underlying mechanisms, as demonstrated by data from recent literature. Overall, molecular docking emerges as a crucial tool for mapping disease mechanisms, prioritizing therapeutic candidates, and guiding biomarker-driven drug development in modern biomedical research.</p>

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Molecular docking in histological biomarker discovery and disease modeling: techniques, validation, and translational perspectives

  • 期刊论文

  • 发表日期：

    2026年1月7日

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  • Venkatesan Karthick,
  • Singamoorthy Amalraj,
  • Rajkumar Thamarai,
  • Sampath Paventhan

摘要

In an era where precision medicine demands rapid innovation, molecular docking has emerged as a cornerstone technology that transforms the study of histological biomarkers and disease biology. This review provides a comprehensive overview of molecular docking techniques applied to the exploration of histological biomarkers across diverse disease models. Contemporary approaches such as AutoDock, FlexX, SwissDock, PyRx, Surflex, and ICM, as well as molecular dynamics simulations are discussed in relation to their role in identifying and validating ligand interactions with key protein targets, including SREBP, PPAR-α, FXR, MAO-B, α-synuclein, and HAT. The utility of docking is examined in the context of liver fibrosis, neurodegenerative diseases, cancer, and metabolic disorders, highlighting how in silico screening accelerates the discovery of potential therapeutics such as silymarin, ursolic acid, quercetin, berberine, and diallyl trisulfide. Studies integrating docking with in vitro and in vivo validation demonstrate improved targeting of disease-relevant proteins and the prediction of binding affinities, supporting personalized medicine and drug repurposing. Virtual screening reduces experimental workload by efficiently identifying promising candidates. It also elucidates multi-target interactions and enhances understanding of underlying mechanisms, as demonstrated by data from recent literature. Overall, molecular docking emerges as a crucial tool for mapping disease mechanisms, prioritizing therapeutic candidates, and guiding biomarker-driven drug development in modern biomedical research.