Computational Screening of Psidium guajava and Carica papaya Phytochemicals for Anti-Gout Activity via Xanthine Oxidase Inhibition

DOI

10.2991/978-94-6463-976-6_18How to use a DOI?

Keywords

Gout; Hyperuricemia; Xanthine oxidase inhibitor; Psidium guajava; Carica papaya; Molecular docking

Abstract

Gout, a metabolic disorder characterized by hyperuricemia is an effect of dysregulation of the de-novo purine pathway, caused by the hyperactivity of Xanthine oxidase (XOD), the fundamental enzyme accountable for uric acid formation. This study investigated the anti-hyperuricemic potential of phytochemicals from Psidium guajava and Carica papaya through comprehensive in-silico analysis.

The availability of phytochemicals in P. guajava and C. papaya, they underwent structural identification analysis wherein their structures were repossess from PubChem and they were screened using Rule of Five by Lipinski and further the pharmacokinetic profiling was done via SwissADME.

Twelve compounds met the criteria for further evaluation, while those violating RO5 were excluded. The molecular target Xanthine oxidase was modelled using SWISS-MODEL and substantiated by Ramachandran plot analysis (96.9% residues in favoured regions), a MolProbity score of 0.81, and a QMEAN score of 0.28, confirming structural integrity suitable for molecular docking.

The docking studies were meticulously executed using CB-DOCK, with Allopurinol acting as the positive control (−6.1 kcal/mol). Among the tested phytochemicals, flavonoid glycoside (−10.4 kcal/mol), quercetin (−9.7 kcal/mol), and kaempferol (−9.2 kcal/mol) exhibited the strongest binding affinities, forming multiple stabilizing interactions—hydrogen bonds, hydrophobic, ionic, and π-stacking—within the enzyme’s active site, particularly with residues Glu332, Trp336, Glu428, Arg426, Lys422, and Asp430. These interactions suggest effective inhibition of XOD and potential reduction of uric acid synthesis.

Overall, the findings demonstrate that selected phytochemicals, especially flavonoid glycoside, quercetin, and kaempferol, may serve as promising natural xanthine oxidase inhibitors. Furthermore, the in-vitro warranted the validation of their therapeutic potential in managing hyperuricemia leading to gout.

Copyright

© 2025 The Author(s)

Open Access

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TY  - CONF
AU  - Tanisha Chakraborty
AU  - Amita Zodpe
AU  - G. Dhanalakshmi
PY  - 2025
DA  - 2025/12/29
TI  - Computational Screening of Psidium guajava and Carica papaya Phytochemicals for Anti-Gout Activity via Xanthine Oxidase Inhibition
BT  - Proceedings of the International Conference on Intelligent Information Systems Design and Indian Knowledge System Applications (ICISDIKSA 2026)
PB  - Atlantis Press
SP  - 267
EP  - 285
SN  - 1951-6851
UR  - https://doi.org/10.2991/978-94-6463-976-6_18
DO  - 10.2991/978-94-6463-976-6_18
ID  - Chakraborty2025
ER  -