{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T03:03:04Z","timestamp":1787022184514,"version":"build-2736575974"},"reference-count":83,"publisher":"Public Library of Science (PLoS)","issue":"11","license":[{"start":{"date-parts":[[2025,11,5]],"date-time":"2025-11-05T00:00:00Z","timestamp":1762300800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>\n                    <jats:italic>Curculigo orchioides (C. orchioides),<\/jats:italic>\n                    a traditionally valued medicinal plant, has been utilized for centuries in the management of various ailments, but its full spectrum of therapeutical potentials remains underexplored. This study aimed to perform GC-MS profiling of bioactive phytochemicals as well as to evaluate the antioxidant and anti-diabetic properties of the ethanolic root extract of\n                    <jats:italic>C. orchioides<\/jats:italic>\n                    (ERCO) through an integrative approach combining\n                    <jats:italic>in vitro<\/jats:italic>\n                    ,\n                    <jats:italic>in vivo<\/jats:italic>\n                    , and\n                    <jats:italic>in silico<\/jats:italic>\n                    methods. Phytochemical screening confirmed the presence of some major bioactive phytochemical groups including alkaloids, flavonoids, tannins, saponins, and steroids which are well-known for their pharmacological relevance. Antioxidant activity was demonstrated through high levels of total phenolic content (TPC), total flavonoid content (TFC), total tannin content (TTC) determined as 44.055 mg GAE\/gm, 0.6768 mg QE\/gm, and 103.375 mg TAE\/gm of dry weight extract, respectively, along with notable ferric reducing antioxidant power (FRAP). Anti-diabetic potential was supported by significant\n                    <jats:italic>in vitro<\/jats:italic>\n                    inhibition of pancreatic\n                    <jats:italic>\u03b1<\/jats:italic>\n                    -amylase and\n                    <jats:italic>\u03b1<\/jats:italic>\n                    -glucosidase enzymes, with IC\n                    <jats:sub>50<\/jats:sub>\n                    values of 84.17 \u03bcg\/mL and 36.33 \u03bcg\/mL, respectively.\n                    <jats:italic>In vivo<\/jats:italic>\n                    studies in alloxan-induced diabetic mice further validated the extract\u2019s substantial blood glucose-reduction abilities (47.28% and 52.11% at the dose of 100 mg\/kg and 200 mg\/kg body-weight, respectively), indicating the potential for blood sugar regulation. GC-MS profiling confirmed the presence of 23 major phytochemicals, which were subjected to molecular docking studies against human glutathione peroxidase, peroxiredoxin 5, Catalase, sulfonylurea receptor 1 (SUR1), \u03b1-amylase, and \u03b1-glucosidase. Among them, 2-epoxy-3,4-dihydroxycyclohexano[a]pyrene (CID: 41322) emerged as a lead compound, exhibiting strong binding affinities for both \u03b1-amylase (\u22129.1 kcal\/mol) and \u03b1-glucosidase (\u22128.8 kcal\/mol). ADMET predictions and stable molecular dynamics simulation outcomes further underscored its drug-likeness. Collectively, these findings position ERCO as a promising source of natural antioxidants and anti-diabetic agents, while identifying 2-epoxy-3,4-dihydroxycyclohexano[a]pyrene as a potential therapeutic lead. This investigation provides a foundation for future drug development, and, further experimental validations, isolation of active compounds, and subsequent clinical studies are required to validate its safety and efficacy.\n                  <\/jats:p>","DOI":"10.1371\/journal.pone.0335403","type":"journal-article","created":{"date-parts":[[2025,11,5]],"date-time":"2025-11-05T18:38:36Z","timestamp":1762367916000},"page":"e0335403","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":2,"title":["GCMS profiling of bioactive phytocompounds from Curculigo orchiodes Gaertn. root extract and evaluation of antioxidant, and antidiabetic activities: A computational drug development approach"],"prefix":"10.1371","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5635-4567","authenticated-orcid":true,"given":"Imran","family":"Mahmud","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Khalid","family":"Saifullah","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Niaj","family":"Morshed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Arju","family":"Hossain","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Naznin","family":"Shahria","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Apurba Kumar","family":"Barman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-5601-6474","authenticated-orcid":true,"given":"Famim","family":"Ahmed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Jakaria","family":"Islam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Toufiq Ejaj","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2830-3938","authenticated-orcid":true,"given":"Nripendra Nath","family":"Biswas","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2025,11,5]]},"reference":[{"issue":"1","key":"pone.0335403.ref001","doi-asserted-by":"crossref","first-page":"184","DOI":"10.3390\/ddc3010011","article-title":"Plant-Derived Natural Products: A Source for Drug Discovery and Development","volume":"3","author":"N Chaachouay","year":"2024","journal-title":"DDC"},{"issue":"24","key":"pone.0335403.ref002","doi-asserted-by":"crossref","first-page":"6203","DOI":"10.3390\/cancers14246203","article-title":"Natural Products\/Bioactive Compounds as a Source of Anticancer Drugs","volume":"14","author":"ST Asma","year":"2022","journal-title":"Cancers (Basel)"},{"issue":"4","key":"pone.0335403.ref003","doi-asserted-by":"crossref","first-page":"174","DOI":"10.4103\/ajm.ajm_53_20","article-title":"Pathophysiology of diabetes: An overview","volume":"10","author":"MZ Banday","year":"2020","journal-title":"Avicenna J Med"},{"key":"pone.0335403.ref004","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/bs.vh.2024.02.007","article-title":"Advanced glycation end products and insulin resistance in diabetic nephropathy","volume":"125","author":"K Parwani","year":"2024","journal-title":"Vitam Horm"},{"issue":"1","key":"pone.0335403.ref005","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1186\/s12937-016-0186-5","article-title":"The importance of antioxidants which play the role in cellular response against oxidative\/nitrosative stress: current state","volume":"15","author":"EB Kurutas","year":"2016","journal-title":"Nutr J"},{"key":"pone.0335403.ref006","doi-asserted-by":"crossref","first-page":"111738","DOI":"10.1016\/j.fct.2020.111738","article-title":"An overview on the role of bioactive \u03b1-glucosidase inhibitors in ameliorating diabetic complications","volume":"145","author":"U Hossain","year":"2020","journal-title":"Food Chem Toxicol"},{"issue":"5","key":"pone.0335403.ref007","doi-asserted-by":"crossref","first-page":"1942","DOI":"10.1039\/C7FO00220C","article-title":"Differential \u03b1-amylase\/\u03b1-glucosidase inhibitory activities of plant-derived phenolic compounds: a virtual screening perspective for the treatment of obesity and diabetes","volume":"8","author":"H Rasouli","year":"2017","journal-title":"Food Funct"},{"issue":"1","key":"pone.0335403.ref008","doi-asserted-by":"crossref","first-page":"4","DOI":"10.3390\/ijms19010004","article-title":"Antidiabetic Potential of Monoterpenes: A Case of Small Molecules Punching above Their Weight","volume":"19","author":"S Habtemariam","year":"2017","journal-title":"Int J Mol Sci"},{"issue":"7","key":"pone.0335403.ref009","first-page":"908","article-title":"The pentacyclic triterpenoids in herbal medicines and their pharmacological activities in diabetes and diabetic complications","volume":"20","author":"A Alqahtani","year":"2013","journal-title":"Curr Med Chem"},{"key":"pone.0335403.ref010","article-title":"Phytochemistry and pharmacology of Curculigo orchioides Gaertn: A review","author":"P Bhukta","year":"2023","journal-title":"J Appl Pharm Sci"},{"issue":"8","key":"pone.0335403.ref011","doi-asserted-by":"crossref","first-page":"1065","DOI":"10.1248\/cpb.53.1065","article-title":"Antioxidative phenols and phenolic glycosides from Curculigo orchioides","volume":"53","author":"Q Wu","year":"2005","journal-title":"Chem Pharm Bull (Tokyo)"},{"issue":"1","key":"pone.0335403.ref012","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1080\/13880200601026259","article-title":"Antidiabetic Activity ofCurculigo Orchioides. 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