Structural analysis and prediction of potent bioactive molecule for eNOS protein through molecular docking

In Silico Pharmacology volume 9, Article number: 48 (2021) Cite this article

Abstract

Reactive oxygen species by uncoupled eNOS is linked to endothelial dysfunction. Ellagic acid (EA), a polyphenol possesses numerous biological activities including radical scavenging. whether EA exerts a vasculo-protective effect via antioxidant mechanisms in blood vessels remains unknown. Molecular docking provides an initial model of protein and molecular interactions in various physiological and/or pathological functions. To identify a eNOS modulatory biomolecule through molecular docking as possible vascular protective agent. On the basis of binding affinities and other physicochemical features, a molecular docking-based approach was used to classify and evaluate eNOS binding micronutrients found in natural sources, Lipinski's rule was used taking into account their adsorption, delivery, metabolism, and excretion (ADME). An insilico approach focused on the ligand–protein interaction technique to determine the therapeutic potential of certain phytochemical-based drugs for the vascular remodelling.20 bioactive molecules were screened, docking analysis on human eNOS proteins was performed. The best poses for target protein was established based on binding energy and inhibition constant. EA and caffeine acid are the strongest candidates for eNOS protein functional norms. This provides a novel insight into the interaction properties of known human eNOS protein with EA and used as a therapeutic agent in various pathologies.

Graphic abstract

Predicting interaction of ellagic acid with eNOS protein by molecular docking in endothelial dysfunction.

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Acknowledgements

Authors are thankful to Shri B.M. Patil Medical College Hospital and Research center, BLDE (DU), Vijayapura for providing fund to carry out present study.

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Affiliations

  1. Laboratory of Vascular Physiology and Medicine, Department of Physiology, Shri B.M. Patil Medical College Hospital and Research Center, BLDE(DU), Vijayapura, Karnataka, India

    Pallavi S. Kanthe, Kusal K. Das & Prachi P. Parvatikar

  2. Department of Anatomy, Shri B.M. Patil Medical College Hospital and Research Center, BLDE(DU), Vijayapura, Karnataka, India

    Bheemshetty S. Patil

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  1. Pallavi S. Kanthe
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  2. Bheemshetty S. Patil
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  3. Kusal K. Das
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Correspondence to Prachi P. Parvatikar.

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Kanthe, P.S., Patil, B.S., Das, K.K. et al. Structural analysis and prediction of potent bioactive molecule for eNOS protein through molecular docking. In Silico Pharmacol. 9, 48 (2021). https://doi.org/10.1007/s40203-021-00106-w

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Keywords

  • Ellagic acid
  • eNOS
  • Vascular dysfunction
  • Reactive oxygen species
  • Docking
  • Virtual screening