eng Oriental Scientific Publishing Company Biomedical and Pharmacology Journal 0974-6242 2025-12-30 18 4 2837 2849 10.13005/bpj/3298 69131 article Sakthi Periyasamy 1 Priya Deivasigamani 1 Department of Pharmaceutical Chemistry, SRM College of Pharmacy, Faculty of Medicine and Health Sciences, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu, Tamilnadu, India. Pinocembrin, a naturally occurring flavonoid, possesses anti-inflammatory, antioxidant, antimicrobial, and neuroprotective properties. The multi-target potential of this study is assessed through molecular docking, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions, and Density Functional Theory (DFT) analysis. Ten disease-relevant protein targets were selected based on literature and SuperPred predictions. The docking with AutoDock Vina demonstrated a strong binding to nitric oxide synthase (–10.3 kcal/mol), cytochrome P450 1A2 (–10.0 kcal/mol), and the delta opioid receptor (–9.5 kcal/mol), indicating potential roles in inflammation control, metabolic modulation, and neuroprotection. The docking was performed in blind mode, wherein the grid parameters were configured to encompass the entire receptor surface and ligand binding regions, with the exhaustiveness value set to 8 to ensure adequate sampling of the conformational space. DFT results indicated a stable and moderately reactive nature, aligning with its pharmacological potential. ADMET profiling predicted high intestinal absorption, blood–brain barrier permeability, and compliance with Lipinski’s rule, though possible hERG (Human Ether-à-go-go Related Gene (potassium channel)) inhibition and CYP (Cytochrome P450 enzymes) interactions highlight the need for further safety evaluation. Overall, the findings position pinocembrin as a promising lead compound for the development of therapeutics targeting neurological, inflammatory, and metabolic disorders. https://biomedpharmajournal.org/vol18no4/computational-investigation-of-pinocembrin-as-a-multi-target-ligand-a-molecular-docking-study/ ADMET Prediction Auto Dock Vina Flavonoid Molecular Docking Multi-target Drug Pinocembrin