In-Silico and In-Vitro Evaluation of Vindoline as a Potential Anti-Inflammatory Agent Targeting COX-2 and NF-κB

eng Oriental Scientific Publishing Company Biomedical and Pharmacology Journal 0974-6242 2025-09-30 18 3 2214 2227 10.13005/bpj/3248 67407 article In-Silico and In-Vitro Evaluation of Vindoline as a Potential Anti-Inflammatory Agent Targeting COX-2 and NF-κB Preeti Chaudhary 1 Akash Kumavat 1 Pritam Khandave 1 Rupesh Pingale 1 Sakshi Singh 1 Omkar Dudhal 1 Department of Pharmacy, NCRD's Sterling Institute of Pharmacy, Nerul, Navi Mumbai, Maharashtra, India Anti-inflammatory agents are essential for managing inflammation-driven diseases, with COX-2 (cyclooxygenase-2) and NF-κB (nuclear factor kappa B) serving as key molecular targets. Vindoline, a phytochemical derived from Catharanthus roseus, has demonstrated potential pharmacological properties, including anti-inflammatory activity. This study aims to evaluate the binding affinity and interactions of vindoline with COX-2 and NF-κB through molecular docking studies using AutoDock Vina. Diclofenac sodium was used as the reference standard. The 3D structure of vindoline was obtained from PubChem, and protein structures of COX-2 (PDB ID: 6COX) and NF-κB (PDB ID: 1NFK) were retrieved from the Protein Data Bank. Molecular docking was performed using AutoDock Vina to analyze binding affinities, and protein-ligand interactions were visualized using BIOVIA Discovery Studio 2025. ADME/T analysis was performed using SwissDock and Protox 3.0. The results demonstrated strong binding interactions of vindoline with COX-2 (-9.4 kcal/mol) and NF-κB (-7.0 kcal/mol) compared to Diclofenac Sodium (-8.0 kcal/mol and -6.4 kcal/mol, respectively). Key interactions, including hydrogen bonding and hydrophobic contacts at the active sites, supported its potential inhibitory activity. The results of egg albumin denaturation assay revealed that Vindoline (50–250 µg/mL) significantly inhibits protein denaturation and exhibits superior inhibition compared to Diclofenac Sodium. Vindoline also demonstrated high solubility and a potentially safer profile than Diclofenac Sodium. It suggests its potential as a lead compound for the development of anti-inflammatory drugs. https://biomedpharmajournal.org/vol18no3/in-silico-and-in-vitro-evaluation-of-vindoline-as-a-potential-anti-inflammatory-agent-targeting-cox-2-and-nf-%ce%bab/ ADME/T Analysis AutoDock Vina Cyclooxygenase-2 Egg Albumin Denaturation Assay Molecular Docking Nuclear Factor Kappa B Vindoline