In Silico Evaluation of Ligand Interaction with Nrf2, V1a Receptor, SOD, and Angiotensin II: A Molecular Docking Study

Reddy Prasad C ¹, Santoshi Roopa D ², Mahesh Basanagauda Mudhol ³, Afzal Khan A K ³, Selvaraj Jayaraman ⁴, Thirunavukkarasu Jayaraman ^5*

¹PhD Scholar, Department of Pharmacology, Saveetha Institute of Medical and Technical Sciences, Saveetha Nagar, Thandalam, Chennai, Tamil Nadu, India.

²Assistant Professor, Department of Pharmacology, Arundathi Institute of Medical Sciences, Malkangiri, Hyderabad, Telangana, India.

³Assistant Professor, Department of Pharmacology, MVJ Medical College and Research Hospital, Hoskote, Bangalore, Karnataka, India.

⁴Professor, Department of Pharmacology, MVJ Medical College and Research Hospital, Hoskote, Bangalore, Karnataka, India.

^5*Professor and Head, Department of Pharmacology, Saveetha Medical College, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai-602105, Tamil Nadu, India.

*Corresponding Author: Thirunavukkarasu Jayaraman, Professor and Head, Department of Pharmacology, Saveetha Medical College, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai-602105, Tamil Nadu, India.

Received: 10th Dec, 2025; Revised: 12th Feb 2026; Accepted: 14th Feb, 2026; Available Online: 28th Feb, 2026

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ABSTRACT

Background: Oxidative stress, inflammation, apoptosis, and vascular dysregulation play crucial roles in the development of chronic diseases such as cancer, cardiovascular disorders, and metabolic syndromes. Targeting regulatory proteins involved in these pathways using natural bioactive compounds has emerged as a promising therapeutic strategy. Molecular docking provides a computational approach to predict ligand–protein interactions and identify potential molecular targets.

Aim: To evaluate the binding affinity and interaction profile of the selected ligand against key regulatory proteins involved in oxidative stress and vascular signalling pathways.

Methods: Molecular docking analysis was performed to assess the interaction of Punicalligin with apoptotic and metastatic regulatory proteins, including V1a, Superoxide dismutase (SOD), NrF2, and Angiotensin II. Protein crystal structures were retrieved from the Protein Data Bank. Docking was conducted using Auto Dock 1.5.4 with the Lamarckian Genetic Algorithm (100 runs), applying a grid box of 90 Å × 90 Å × 90 Å and 0.45 Å spacing. Docked complexes were visualized using BIOVIA Discovery Studio.

Results: The Punicalligin exhibited favourable binding with all targets, reflected by negative binding energy values. Nrf2 showed the strongest binding affinity (–10.9 kcal/mol), followed by the V1a receptor (–9.6 kcal/mol), Angiotensin II (–8.5 kcal/mol), and SOD (–8.0 kcal/mol). Nrf2 and V1a formed five hydrogen bonds each, with additional π interactions enhancing complex stability.

Conclusion: Punicalligin demonstrated the highest binding preference toward Nrf2 and V1a Receptors, suggesting it as a promising molecular target for further experimental validation and molecular dynamics investigations.

Keywords: Molecular docking, Nrf2, V1a receptor, oxidative stress, hydrogen bonding, binding affinity, computational pharmacology.

How to cite this article: Reddy Prasad C, Santoshi Roopa D, Mudhol MB, Khan AKA, Jayaraman S, Jayaraman T. In silico evaluation of ligand interaction with Nrf2, V1a receptor, SOD, and angiotensin II: a molecular docking study. Int J Drug Deliv Technol. 2026;16(5s): 391-394; DOI: 10.25258/ijddt.16.5s.53

Source of support: Nil.

Conflict of interest: None