In-silico Characterization of the Phytochemicals of <i>Phyllanthus</i><i> </i><i>Niruri</i> Against Nephrolithiasis

Nephrolithiasis, which is also known as kidney stone disease, is a regular urological disorder that came with the formation of crystalline deposits within the renal system. It is very significant that the regular and convention procedures for the prevention and treatment of kidney stone diseases including lithotripsy and pharmacotherapy have limitations ranging from recurrence, expensive and great adverse effects, which necessitate the search for safer and highly effective alternatives in phytochemicals with proven biological activities. <i>Phyllanthus niruri</i> is locally and traditionally recognized and active for its antiurolithiatic and nephroprotective effects, with its various diverse bioactive constituents such as flavonoids, alkaloids, tannins, and phenolic compounds. In this work we employed molecular docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analyses to screen phytochemicals generated from <i>Phyllanthus niruri</i> as potential inhibitors of nephrolithiasis associated proteins. 64 phytochemicals were retrieved from literature and was used to perform docking against the 7KLL protein target using AutoDock and AutoDock Vina integrated in PyRx. Binding affinities, inhibition constants as well as protein-ligands interactions were analyzed using Biovia Discovery Studio and PyMOL. ADMET predictions were performed using online softweb Admetsar2 to assess pharmacokinetic and safety profiles. Amariin (−8.8 kcal/mol), Ellagitannin (8.5 kcal/mol), Miquelianin (-8.6 kcal/mol) Nirurin (-8.5 kcal/mol), Quercetin 3-0-beta-D-glucuronopyranoside (-8.6 kcal/mol) demonstrated strong binding affinities comparable to or higher than standard drugs allopurinol (−5.9 kcal/mol), levofloxacin (−.6.7 kcal/mol), and nifedipine (−5. kcal/mol). used for comparison. The ADMET evaluation shown that the top ligands possess favorable drug-likeness, oral bioavailability, and non-toxicity. The results suggest that <i>Phyllanthus niruri</i> phytochemicals possess promising inhibitory potential against nephrolithiasis targets and may serve as leads for the development of safe, plant-based therapeutics.