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The current research focuses on evaluating the in vitro anti\u2010urolithiatic activity and in silico study of ethanolic extract of <jats:italic>Citrus sinensis<\/jats:italic> (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\u2013Darby canine kidney cell lines. The phytochemicals were identified using gas chromatography\u2013mass 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\u2010likeness, ADME (absorption, distribution, metabolism, and excretion), and toxicity analysis were followed for the ligands using software tools. 5\u2010Hydroxymethylfurfural, 2,4\u2010di\u2010<jats:italic>tert<\/jats:italic>\u2010butylphenol, 2\u2010methoxy\u20104\u2010vinylphenol, 6\u2010octen\u20101\u2010ol, 3,7\u2010dimethyl\u2010, acetate (citronellyl acetate), 3\u2032,5\u2032\u2010dimethoxyacetophenone, and ethyl alpha\u2010<jats:sc>d<\/jats:sc>\u2010glucopyranoside showed good binding affinities against PCYT. Moreover, the docking studies showed the ligand 3\u2032,5\u2032\u2010dimethoxyacetophenone has the highest binding energy (\u22126.68\u00a0kcal\/mol) for human CTP. The present investigation concludes that these compounds of <jats:italic>C. sinensis<\/jats:italic> peel extract compounds are responsible as novel inhibitors against human CTP and extend their use in the pharmaceutical drug development process.<\/jats:p>","DOI":"10.1002\/bab.2453","type":"journal-article","created":{"date-parts":[[2023,2,24]],"date-time":"2023-02-24T07:17:47Z","timestamp":1677223067000},"page":"1565-1581","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Identification of novel inhibitor against human phosphoethanolamine cytidylyltransferase from phytochemicals of <i>Citrus sinensis<\/i> peel extract by in vitro and in silico approach"],"prefix":"10.1002","volume":"70","author":[{"given":"Priscilla Pushparani","family":"Victor","sequence":"first","affiliation":[{"name":"Department of Biotechnology St. Peter's College of Engineering and Technology  Chennai India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Radhakrishnan","family":"Narayanaswamy","sequence":"additional","affiliation":[{"name":"Department of Biochemistry Saveetha Medical College and Hospital, SIMATS  Chennai India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Seifedine","family":"Kadry","sequence":"additional","affiliation":[{"name":"Department of Applied Data Science Noroff University College  Kristiansand Norway"},{"name":"Artificial Intelligence Research Center (AIRC) Ajman University  Ajman United Arab Emirates"},{"name":"Department of Electrical and Computer Engineering Lebanese American University  Byblos Lebanon"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Baskar","family":"Gurunathan","sequence":"additional","affiliation":[{"name":"Department of Applied Data Science Noroff University College  Kristiansand Norway"},{"name":"Department of Biotechnology St Joseph's College of Engineering  Chennai India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,3,9]]},"reference":[{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.hermed.2021.100489"},{"key":"e_1_2_6_3_1","first-page":"141","volume-title":"Pharmacotherapy: a pathophysiologic approach","author":"Dipiro JT","year":"2014"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41585-021-00450-8"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.31254\/phyto.2013.21309"},{"issue":"8","key":"e_1_2_6_6_1","first-page":"1232","article-title":"Inhibition of growth of urinary type calcium hydrogen phosphate dihydrate crystals by tartaric acid and tamarind","volume":"88","author":"Joseph KC","year":"2005","journal-title":"Curr Sci"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00240-010-0303-4"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0002-9343(03)00201-8"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(06)68071-9"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.3390\/nu12051442"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2021.111903"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.3126\/tujm.v6i0.26589"},{"key":"e_1_2_6_13_1","doi-asserted-by":"publisher","DOI":"10.1080\/15538362.2019.1673278"},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2021.e07177"},{"key":"e_1_2_6_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.arabjc.2015.01.013"},{"key":"e_1_2_6_16_1","first-page":"3","volume-title":"New look to phytomedicine","author":"Ahmad Khan MS","year":"2019"},{"key":"e_1_2_6_17_1","doi-asserted-by":"publisher","DOI":"10.22159\/ijap.2018v10i4.26081"},{"key":"e_1_2_6_18_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0069916"},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12010-021-03758-8"},{"key":"e_1_2_6_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apjtb.2016.08.015"},{"key":"e_1_2_6_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.snb.2018.11.019"},{"key":"e_1_2_6_22_1","doi-asserted-by":"publisher","DOI":"10.4103\/0973-8258.69173"},{"key":"e_1_2_6_23_1","doi-asserted-by":"publisher","DOI":"10.4103\/0250-474X.70480"},{"key":"e_1_2_6_24_1","doi-asserted-by":"publisher","DOI":"10.31254\/phyto.2018.7309"},{"key":"e_1_2_6_25_1","doi-asserted-by":"crossref","unstructured":"VeeraragavanV NarayanaswamyR ChidambaramR.Molecular docking analysis of imidazole derivatives and polybenzimidazole analogues as inhibitors of superoxide dismutase (SOD) and xanthine oxidase (XO). 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