Identification of novel inhibitor against Human Phosphoethanolamine Cytidylyl transferase from phytochemicals of Citrus sinensis peel extract by in vitro and in silico approach.

Kidney stone is a major global menace that demands research on non-surgical treatment involving biological compounds for the benefit of the patients. Among the biological extracts, Citric acid is traditionally used to dissolve kidney stones. The current research focuses on evaluating the in vitro anti-urolithiatic activity and in silico study of ethanolic extract of Citrus sinensis (ECS) peel against human CTP: Phosphoethanolamine Cytidylyl transferase (PCYT). The diuretic activity was evaluated using in vitro model against the synthesized calcium oxalate crystals and cytotoxicity study in MDCK cell lines. The phytochemicals were identified using Gas Chromatography-Mass Spectroscopy (GC-MS). The interaction mechanism was studied using computational docking studies to confirm their involvement in the dissolution of calcium oxalate kidney stones. Further Molecular properties, drug-likeness, ADME (Absorption, Distribution, Metabolism, Excretion) and toxicity analysis were followed for the ligands using software tools. 5-Hydroxymethylfurfural,2,4-Di-tert-Butylphenol,2-Methoxy-4-vinylphenol,6-Octen-1-Ol3,7-Dimethyl-Acetate (Citronellyl acetate) 3',5' Dimethoxyacetophenone and Ethyl.alpha.-d glucopyranoside showed good binding affinities against PCYT. Moreover, the docking studies showed the ligand 3',5' Dimethoxyacetophenone has the highest binding energy (-6.68 Kcal/mol) for human CTP. The present investigation concludes these compounds of C. sinensis peel extract compounds are responsible as novel inhibitors against human CTP and extend their use in the pharmaceutical drug development process. This article is protected by copyright. All rights reserved.