Integrating Clinical Biomarkers and Molecular Docking in Ischemic Stroke: A Multidisciplinary Approach
DOI:
https://doi.org/10.65761/jbs.2026.49Keywords:
Ischemic stroke; Biomarkers; Oxidative stress; Molecular docking; Molecular dynamicsAbstract
Background: Ischemic stroke is a major neurological disorder associated with dyslipidemia, oxidative stress, inflammation, and vascular injury. Integrating clinical biomarkers with computational approaches may provide broader insights into its underlying molecular mechanisms.
Objective: This study aimed to evaluate clinical and biochemical biomarkers associated with ischemic stroke and investigate the potential interactions of selected compounds with relevant protein targets using molecular docking and molecular dynamics simulations.
Methods: Ischemic stroke patients and healthy controls were evaluated for demographic and clinical characteristics, including blood pressure and BMI. Serum lipid parameters, oxLDL, oxHDL, SOD, apoC-III, IL-6, ferritin, LDH, uric acid, and apoB were assessed using biochemical and immunological methods. Statistical analyses included group comparisons, Spearman correlation, and multivariate logistic regression. Two relevant protein targets were subsequently subjected to molecular docking using AutoDock Vina, followed by molecular dynamics simulations using GROMACS.
Results: Stroke patients showed significantly increased atherogenic lipids, oxLDL, oxHDL, apoC-III, IL-6, ferritin, LDH, uric acid, and apoB, while SOD and HDL were reduced compared with controls. OxLDL, sdLDL, and IL-6 demonstrated significant associations with stroke. Docking identified favorable ligand–protein interactions, while molecular dynamics indicated stable protein–ligand complexes.
Conclusion: The integrated findings highlight the contribution of lipid abnormalities, oxidative stress, and inflammation to ischemic stroke and identify potentially relevant molecular interactions requiring further experimental validation.
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