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Year 2026, Volume: 10 Issue: 1, 17 - 43

Kanaka Raju Addipalli , Aruna Kumari Dokkada , Gana Manjusha Kondepudi

Abstract

References

  • [1] şlaskşlkaslşdklaşskdlş
  • [2] mcmzxnöcmnşlklwxğpql12ülxq

Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management

Year 2026, Volume: 10 Issue: 1, 17 - 43

Kanaka Raju Addipalli , Aruna Kumari Dokkada , Gana Manjusha Kondepudi

Abstract

Syzygium cumini (Jamun) is recognized for its rich bioactive profile and potential therapeutic applications, particularly for conditions like hyperuricemia and oxidative stress. This study employs a comprehensive approach to identify and evaluate the pharmacokinetic properties, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics, and toxicological profiles of 13 phytochemicals from S. cumini bark. Target prediction linked several of these compounds to hyperuricemia-related enzyme inhibition. ADMET analysis, along with Lipinski’s rule of five, confirmed their drug-likeness and bioavailability, identifying candidates such as 11-O-galloylbergenin, Betulinic acid, and Gallic acid as promising due to their ability to permeate biological barriers and interact with P-glycoprotein. Molecular docking highlighted notable binding affinities for three key enzymes involved in hyperuricemia: Xanthine oxidase (3NRZ), Hypoxanthine-Guanine Phosphoribosyltransferase (HGPR) (3GGC)), and Adenosine deaminase(1O5R). Specifically, 11-O-galloylbergenin, Ellagitannin, and Canthaxanthin exhibited strong interactions, with binding energies of -10.8 kcal/mol, -9.7 kcal/mol, and -11.1 kcal/mol, respectively. These results suggest their potential as enzyme inhibitors, supporting their development as natural treatments for uric acid-related conditions. Toxicity assessments confirmed that most compounds possess safe profiles, underscoring S. cumini’s value in producing safe, plant-based therapeutics. This work provides a foundation for future research on S. cumini’s bioactive compounds, encouraging further in vivo studies to validate their efficacy and safety for clinical applications.

Keywords

Active site Prediction ADMET analysis Syzygium cumini Docking Hyperuricemia

References

  • [1] şlaskşlkaslşdklaşskdlş
  • [2] mcmzxnöcmnşlklwxğpql12ülxq
There are 2 citations in total.

Details

Primary Language English
Subjects Molecular Imaging
Journal Section Research Article
Authors

Kanaka Raju Addipalli 0000-0003-0663-8825

Aruna Kumari Dokkada 0000-0001-8167-6456

Gana Manjusha Kondepudi 0000-0002-7982-6934

Early Pub Date May 7, 2025
Publication Date
Submission Date November 2, 2024
Acceptance Date November 27, 2024
Published in Issue Year 2026 Volume: 10 Issue: 1

Cite

APA Addipalli, K. R., Dokkada, A. K., & Kondepudi, G. M. (2025). Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management. Turkish Computational and Theoretical Chemistry, 10(1), 17-43.
AMA Addipalli KR, Dokkada AK, Kondepudi GM. Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management. Turkish Comp Theo Chem (TC&TC). May 2025;10(1):17-43.
Chicago Addipalli, Kanaka Raju, Aruna Kumari Dokkada, and Gana Manjusha Kondepudi. “Evaluation of Phytochemical Interactions of Syzygium Cumini Bark With Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management”. Turkish Computational and Theoretical Chemistry 10, no. 1 (May 2025): 17-43.
EndNote Addipalli KR, Dokkada AK, Kondepudi GM (May 1, 2025) Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management. Turkish Computational and Theoretical Chemistry 10 1 17–43.
IEEE K. R. Addipalli, A. K. Dokkada, and G. M. Kondepudi, “Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management”, Turkish Comp Theo Chem (TC&TC), vol. 10, no. 1, pp. 17–43, 2025.
ISNAD Addipalli, Kanaka Raju et al. “Evaluation of Phytochemical Interactions of Syzygium Cumini Bark With Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management”. Turkish Computational and Theoretical Chemistry 10/1 (May 2025), 17-43.
JAMA Addipalli KR, Dokkada AK, Kondepudi GM. Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management. Turkish Comp Theo Chem (TC&TC). 2025;10:17–43.
MLA Addipalli, Kanaka Raju et al. “Evaluation of Phytochemical Interactions of Syzygium Cumini Bark With Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management”. Turkish Computational and Theoretical Chemistry, vol. 10, no. 1, 2025, pp. 17-43.
Vancouver Addipalli KR, Dokkada AK, Kondepudi GM. Evaluation of Phytochemical Interactions of Syzygium cumini Bark with Xanthine Oxidase, HGPRT, and Adenosine Deaminase: Target Identification, Active Site Prediction, ADMET Analysis and Molecular Docking for Hyperuricemia Management. Turkish Comp Theo Chem (TC&TC). 2025;10(1):17-43.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)