Kidney stone is a major global menace that demands research on nonsurgical 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 c: phosphoethanolamine cytidylyltransferase (PCYT). The diuretic activity was evaluated using in vitro model against the synthesized calcium oxalate crystals and cytotoxicity study in Madin–Darby canine kidney cell lines. The phytochemicals were identified using gas chromatography–mass spectroscopy. 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, and 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‐ol, 3,7‐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 that 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.

Natural agents are good representatives of medicines. Human health depends on their nutrient consumption added to the diet. An enormous number of plants and plant-based products are included in day-to-day life. Among the widespread of medicinal plants, Morinda tinctoria as a whole plays a vital role in providing several medicinal properties. Many studies screened for their phytochemical constituents and its beneficial important. The fruits and leaves of the plants are commonly used for their medical purpose traditionally. The nutrients enriched in the parts of the plants have beneficiary effects as anti-microbial, anti-cancer, wound healing, immune boosting activity, and many more. Hence, this chapter reveals the detailed information about the phytochemicals present in the plant and their pharmacological observance in terms of various aspects in the medicinal activity.