Integrated In Silico and In Vivo Assessment of the Nephroprotective Effects of Solanum xanthocarpum Against Gentamicin-Induced Renal Injury

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Introduction: This investigation aimed to examine the nephroprotective potential of the Solanum xanthocarpum plant against gentamicin-induced nephrotoxicity in rat models. The objectives also included GCMS analysis of the extract and computational analysis (molecular docking and ADMET study) of the compound present in the extract. Methods: Ethyl acetate extraction of the whole Solanum xanthocarpum plant was performed using a Soxhlet apparatus. The extract underwent GCMS analysis to identify its phytochemical constituents. These compounds were then subjected to molecular docking with Human glycosylate oxidase (PBD ID: 2RDT) to assess their binding affinity using dock scores and dG bind. An ADMET study was also conducted. The herbal remedy was given at doses of 100, 200, and 300 mg/kg body weight to assess its ability to defend against gentamicin-induced nephrotoxicity (100 mg/kg). results: GCMS analysis of the Solanum xanthocarpum ethanolic extract revealed several, with Silane being the most abundant, followed by argon, ethane,1-chloro-1-fluoro, 1-heptane,6-methyl, 3-tetradecene, 2-bromo-6-methylheptane, and 4-heptafluorobutyrylhexadecane. Among these bioactive compounds, 4-heptafluorobutyryloxyhexadecane demonstrated the strongest binding affinity, while other compounds exhibited moderate binding affinities compared to the reference compound. Results: GC-MS analysis of the Solanum xanthocarpum ethyl acetate extract revealed several compounds, with Silane being the most abundant, followed by argon, ethane,1-chloro-1-fluoro, 1- heptane,6-methyl, 3-tetradecene, 2-bromo-6-methylheptane, and 4-heptafluorobutyrylhexadecane. Among these bioactive compounds, 4-heptafluorobutyryloxyhexadecane demonstrated the strongest binding affinity, while other compounds exhibited moderate binding affinities compared to the reference compound. ADMET analysis indicated that most compounds in the extract complied with Lipinski's rule, suggesting favorable pharmacokinetics and safety profiles. Discussion: The extract also normalized oxidative stress markers (MDA, GSH, MPO, and Catalase), and (IL-6, IL-8, IL-1β, and TNF-α) are decreased relative to disease control. Histopathological examination of kidney tissue revealed that extract-treated rats exhibited improved glomeruli and renal interstitial areas, with diminished congestion, necrosis, and hemorrhage. Conclusion: The findings suggest that the whole plant extract of Solanum xanthocarpum contains compounds with favorable binding affinity scores and safety profiles. The extract demonstrated protective effects against gentamicin-induced nephrotoxicity in animal models, potentially due to its flavonoid and alkaloid content.

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