In-silico Characterization of the Phytochemicals of Phyllanthus Niruri Against Nephrolithiasis
Abstract
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. Phyllanthus niruri 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 Phyllanthus niruri 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),…
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