1Research Scholar, SNJB Shriman Sureshdada Jain College of Pharmacy, Chandwad (MS)
2Associate Professor, J.D. Pawar College of Pharmacy, Manur (MS)
3Professor, SNJB Shriman Sureshdada Jain College of Pharmacy, Chandwad (MS)
Objective: The present study aimed to investigate the neuroprotective and anti-inflammatory potential of the natural polyphenols delphinidin, cyanidin, and catechin as inhibitors of the cyclooxygenase-II (COX-II) enzyme. The work focused on evaluating their ability to stabilize structural proteins and cellular membranes, thereby assessing their suitability as safer phytotherapeutic alternatives to conventional non-steroidal anti-inflammatory drugs (NSAIDs) in the management of peripheral neuropathy and inflammatory disorders.
Methods: An integrated in silico and in vitro approach was adopted. Molecular docking studies were performed using the Glide algorithm (SP mode) on the human COX-II crystal structure (PDB ID: 3LN1) to determine binding affinities and analyze active-site interactions. Experimental validation was carried out using protein denaturation inhibition (egg albumin model, pH 6.3) and human red blood cell (HRBC) membrane stabilization assays. All compounds were evaluated across a concentration range of 10–100 µM, and their activities were compared with diclofenac sodium as the reference standard.
Results: Docking analysis revealed a clear potency hierarchy, with delphinidin demonstrating the strongest binding affinity (GlideScore −9.50 kcal/mol), forming key hydrogen bond interactions with Tyr385 and Ser530 residues. Cyanidin showed moderate affinity, while catechin exhibited comparatively lower binding strength. In vitro assays confirmed these trends, where delphinidin achieved maximum inhibition of 84.8% at 100 µM and displayed an IC₅₀ value of 38.90 µM in membrane stabilization studies, closely comparable to diclofenac sodium (32.15 µM).
Conclusion: The findings demonstrate strong agreement between computational predictions and experimental outcomes, highlighting delphinidin and cyanidin as promising COX-II inhibitors capable of maintaining protein integrity and cellular stability, supporting their potential as bioorganic leads for future anti-inflammatory and neuroprotective drug development.
Keywords: COX-II Inhibition; Delphinidin; Molecular Docking; Protein Denaturation; IC50.
How to cite this article: Saudar SS, Surana SS, Upasani CD. Bioorganic Investigation of Anthocyanin-Based Scaffolds Targeting Cyclooxygenase-II: Correlating Computational Binding with Membrane Stabilization Activity. Int J Drug Deliv Technol. 2026;16(8s): 1030-1040; DOI: 10.25258/ijddt.16.8s.116
Source of support: Nil.
Conflict of interest: None