{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,5]],"date-time":"2026-11-05T18:55:33Z","timestamp":1793904933709,"version":"4.8.0"},"reference-count":35,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2022,6,1]],"date-time":"2022-06-01T00:00:00Z","timestamp":1654041600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2022,6,1]],"date-time":"2022-06-01T00:00:00Z","timestamp":1654041600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2022,4,14]],"date-time":"2022-04-14T00:00:00Z","timestamp":1649894400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100008809","name":"University of Hail","doi-asserted-by":"publisher","award":["RG-20 137"],"award-info":[{"award-number":["RG-20 137"]}],"id":[{"id":"10.13039\/501100008809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["clinicalkey.com","clinicalkey.com.au","clinicalkey.es","clinicalkey.fr","clinicalkey.jp","em-consulte.com","elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Biomedicine & Pharmacotherapy"],"published-print":{"date-parts":[[2022,6]]},"DOI":"10.1016\/j.biopha.2022.112985","type":"journal-article","created":{"date-parts":[[2022,5,2]],"date-time":"2022-05-02T17:17:24Z","timestamp":1651511844000},"page":"112985","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":28,"special_numbering":"C","title":["Investigation of antidiabetic properties of shikonin by targeting aldose reductase enzyme: In silico and in vitro studies"],"prefix":"10.1016","volume":"150","author":[{"given":"Mohd","family":"Saeed","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Munazzah","family":"Tasleem","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ambreen","family":"Shoaib","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nadiyah M.","family":"Alabdallah","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Jahoor","family":"Alam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeina","family":"El Asmar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qazi Mohammad Sajid","family":"Jamal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fevzi","family":"Bardakci","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Irfan Ahmad","family":"Ansari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad Javed","family":"Ansari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Feng","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Riadh","family":"Badraoui","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dharmendra Kumar","family":"Yadav","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.biopha.2022.112985_bib1","doi-asserted-by":"crossref","DOI":"10.1111\/jfbc.13807","article-title":"Effect of thymoquinone on high fat diet and STZ-induced experimental type 2 diabetes: a mechanistic insight by in vivo and in silico studies","author":"Alshahrani","year":"2021","journal-title":"J. Food Biochem."},{"issue":"10","key":"10.1016\/j.biopha.2022.112985_bib2","doi-asserted-by":"crossref","DOI":"10.1016\/j.jics.2021.100170","article-title":"Phytochemical analysis and antidiabetic efficacy of Morus rubra","volume":"98","author":"Singh","year":"2021","journal-title":"J. Indian Chem. Soc."},{"issue":"18","key":"10.1016\/j.biopha.2022.112985_bib3","doi-asserted-by":"crossref","first-page":"2699","DOI":"10.1080\/14786419.2018.1460838","article-title":"Cure of human diabetic neuropathy by HPLC validated bark extract of Onosma echioides L. root","volume":"33","author":"Shoaib","year":"2019","journal-title":"Nat. Prod. Res."},{"issue":"2","key":"10.1016\/j.biopha.2022.112985_bib4","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1007\/s13205-019-2043-7","article-title":"Antidiabetic activity of standardized dried tubers extract of Aconitum napellus in streptozotocin-induced diabetic rats","volume":"10","author":"Shoaib","year":"2020","journal-title":"3 Biotech"},{"key":"10.1016\/j.biopha.2022.112985_bib5","article-title":"Integrating nanotechnology with naturally occurring phytochemicals in neuropathy induced by diabetes","author":"Shoaib","year":"2021","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.biopha.2022.112985_bib6","doi-asserted-by":"crossref","first-page":"13","DOI":"10.3390\/molecules26133996","article-title":"Assessment of antidiabetic activity of the shikonin by allosteric inhibition of protein-tyrosine phosphatase 1B (PTP1B) using state of art: an in silico and in vitro tactics","volume":"26","author":"Saeed","year":"2021","journal-title":"Molecules"},{"key":"10.1016\/j.biopha.2022.112985_bib7","doi-asserted-by":"crossref","DOI":"10.1016\/j.phrs.2019.104463","article-title":"Pharmacological properties and derivatives of shikonin-A review in recent years","volume":"149","author":"Guo","year":"2019","journal-title":"Pharm. Res."},{"issue":"3","key":"10.1016\/j.biopha.2022.112985_bib8","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1002\/ptr.1100","article-title":"Cellular pharmacology studies of shikonin derivatives","volume":"16","author":"Chen","year":"2002","journal-title":"Phytother. Res."},{"issue":"9","key":"10.1016\/j.biopha.2022.112985_bib9","doi-asserted-by":"crossref","DOI":"10.1002\/jbt.21935","article-title":"Phenolic compounds inhibit the aldose reductase enzyme from the sheep kidney","volume":"31","author":"Demir","year":"2017","journal-title":"J. Biochem. Mol. Toxicol."},{"issue":"1","key":"10.1016\/j.biopha.2022.112985_bib10","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","article-title":"Avogadro: an advanced semantic chemical editor, visualization, and analysis platform","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Chemin.-."},{"issue":"13","key":"10.1016\/j.biopha.2022.112985_bib11","doi-asserted-by":"crossref","first-page":"1549","DOI":"10.1002\/jcc.10306","article-title":"Detailed analysis of grid-based molecular docking: a case study of CDOCKER-A CHARMm-based MD docking algorithm","volume":"24","author":"Wu","year":"2003","journal-title":"J. Comput. Chem."},{"issue":"W1","key":"10.1016\/j.biopha.2022.112985_bib12","doi-asserted-by":"crossref","first-page":"W5","DOI":"10.1093\/nar\/gkab255","article-title":"ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties","volume":"49","author":"Xiong","year":"2021","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.biopha.2022.112985_bib13","doi-asserted-by":"crossref","DOI":"10.1155\/2013\/727143","article-title":"Aldose reductase inhibitory activity of compounds from Zea mays L","volume":"2013","author":"Kim","year":"2013","journal-title":"Biomed. Res. Int."},{"key":"10.1016\/j.biopha.2022.112985_bib14","first-page":"569","volume":"XIV","author":"Saenger","year":"1999"},{"issue":"1","key":"10.1016\/j.biopha.2022.112985_bib15","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1002\/prot.21253","article-title":"Strong and weak hydrogen bonds in the protein-ligand interface","volume":"67","author":"Panigrahi","year":"2007","journal-title":"Proteins"},{"issue":"10","key":"10.1016\/j.biopha.2022.112985_bib16","doi-asserted-by":"crossref","first-page":"1970","DOI":"10.1039\/C7MD00381A","article-title":"A systematic analysis of atomic protein-ligand interactions in the PDB","volume":"8","author":"Ferreira de Freitas","year":"2017","journal-title":"Medchemcomm"},{"issue":"50","key":"10.1016\/j.biopha.2022.112985_bib17","doi-asserted-by":"crossref","first-page":"41576","DOI":"10.1074\/jbc.R112.418574","article-title":"Carbon-oxygen hydrogen bonding in biological structure and function","volume":"287","author":"Horowitz","year":"2012","journal-title":"J. Biol. Chem."},{"issue":"10","key":"10.1016\/j.biopha.2022.112985_bib18","doi-asserted-by":"crossref","first-page":"4245","DOI":"10.1021\/acs.jmedchem.7b00101","article-title":"Large-scale analysis of hydrogen bond interaction patterns in protein-ligand interfaces","volume":"60","author":"Nittinger","year":"2017","journal-title":"J. Med. Chem."},{"issue":"8","key":"10.1016\/j.biopha.2022.112985_bib19","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0012029","article-title":"Optimized hydrophobic interactions and hydrogen bonding at the target-ligand interface leads the pathways of drug-designing","volume":"5","author":"Patil","year":"2010","journal-title":"PLoS One"},{"issue":"10","key":"10.1016\/j.biopha.2022.112985_bib20","doi-asserted-by":"crossref","first-page":"1177","DOI":"10.2174\/1570180811666140717190217","article-title":"Structural characterization, homology modeling and docking studies of ARG674 mutation in MyH8 gene associated with trismus-pseudocamptodactyly syndrome","volume":"11","author":"Tasleem","year":"2014","journal-title":"Lett. Drug Des. Discov."},{"issue":"3","key":"10.1016\/j.biopha.2022.112985_bib21","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1007\/s00894-008-0398-5","article-title":"Homology modeling and molecular dynamics study on N-acetylneuraminate lyase","volume":"15","author":"Chu","year":"2009","journal-title":"J. Mol. Model"},{"key":"10.1016\/j.biopha.2022.112985_bib22","series-title":"Comprehensive Medicinal Chemistry II","first-page":"193","article-title":"4.09 - Structural, Energetic, and Dynamic Aspects of Ligand\u2013Receptor Interactions","author":"Motiejunas","year":"2007"},{"issue":"4","key":"10.1016\/j.biopha.2022.112985_bib23","doi-asserted-by":"crossref","first-page":"1151","DOI":"10.1016\/j.jksus.2019.01.011","article-title":"Molecular docking studies on the interaction of NCI anticancer analogues with human Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit","volume":"31","author":"Arthur","year":"2019","journal-title":"J. King Saud. Univ. - Sci."},{"issue":"1","key":"10.1016\/j.biopha.2022.112985_bib24","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1186\/s43094-021-00288-2","article-title":"Pharmacokinetic predictions and docking studies of substituted aryl amine-based triazolopyrimidine designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH)","volume":"7","author":"Ibrahim","year":"2021","journal-title":"Future J. Pharm. Sci."},{"issue":"4","key":"10.1016\/j.biopha.2022.112985_bib25","doi-asserted-by":"crossref","first-page":"763","DOI":"10.1021\/acs.jcim.5b00642","article-title":"ADME properties evaluation in drug discovery: prediction of Caco-2 cell permeability using a combination of NSGA-II and boosting","volume":"56","author":"Wang","year":"2016","journal-title":"J. Chem. Inf. Model."},{"issue":"31","key":"10.1016\/j.biopha.2022.112985_bib26","doi-asserted-by":"crossref","first-page":"19007","DOI":"10.1039\/C6RA28442F","article-title":"Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues","volume":"7","author":"Wang","year":"2017","journal-title":"RSC Adv."},{"key":"10.1016\/j.biopha.2022.112985_bib27","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1016\/j.chemolab.2017.09.005","article-title":"ADME properties evaluation in drug discovery: prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling","volume":"170","author":"Wang","year":"2017","journal-title":"Chemom. Intell. Lab. Syst."},{"issue":"11","key":"10.1016\/j.biopha.2022.112985_bib28","doi-asserted-by":"crossref","first-page":"4587","DOI":"10.1021\/acs.jcim.9b00801","article-title":"ADMET evaluation in drug discovery. 19. reliable prediction of human cytochrome P450 inhibition using artificial intelligence approaches","volume":"59","author":"Wu","year":"2019","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"10.1016\/j.biopha.2022.112985_bib29","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1186\/s13321-016-0117-7","article-title":"ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling","volume":"8","author":"Lei","year":"2016","journal-title":"J. Chemin.-."},{"issue":"1","key":"10.1016\/j.biopha.2022.112985_bib30","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1186\/1758-2946-1-8","article-title":"Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions","volume":"1","author":"Ertl","year":"2009","journal-title":"J. Chemin.-."},{"issue":"4","key":"10.1016\/j.biopha.2022.112985_bib31","doi-asserted-by":"crossref","first-page":"817","DOI":"10.1021\/jm701122q","article-title":"Generation of a set of simple, interpretable ADMET rules of thumb","volume":"51","author":"Gleeson","year":"2008","journal-title":"J. Med. Chem."},{"issue":"7","key":"10.1016\/j.biopha.2022.112985_bib32","doi-asserted-by":"crossref","first-page":"2719","DOI":"10.1021\/jm901137j","article-title":"New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays","volume":"53","author":"Baell","year":"2010","journal-title":"J. Med. Chem."},{"issue":"1","key":"10.1016\/j.biopha.2022.112985_bib33","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1080\/07391102.2020.1792347","article-title":"Designing a multi-epitope vaccine against SARS-CoV-2: an immunoinformatics approach","volume":"40","author":"Samad","year":"2022","journal-title":"J. Biomol. Struct. Dyn."},{"issue":"1","key":"10.1016\/j.biopha.2022.112985_bib34","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1186\/s43088-020-00059-7","article-title":"In silico molecular docking studies and MM\/GBSA analysis of coumarin-carbonodithioate hybrid derivatives divulge the anticancer potential against breast cancer","volume":"9","author":"Pattar","year":"2020","journal-title":"Beni-Suef Univ. J. Basic Appl. Sci."},{"key":"10.1016\/j.biopha.2022.112985_bib35","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/j.ijbiomac.2020.04.226","article-title":"Mechanistic inhibition of non-enzymatic glycation and aldose reductase activity by naringenin: binding, enzyme kinetics and molecular docking analysis","volume":"159","author":"Khan","year":"2020","journal-title":"Int. J. Biol. Macromol."}],"container-title":["Biomedicine & Pharmacotherapy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0753332222003742?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0753332222003742?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T11:44:02Z","timestamp":1780487042000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0753332222003742"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6]]},"references-count":35,"alternative-id":["S0753332222003742"],"URL":"https:\/\/doi.org\/10.1016\/j.biopha.2022.112985","relation":{},"ISSN":["0753-3322"],"issn-type":[{"value":"0753-3322","type":"print"}],"subject":[],"published":{"date-parts":[[2022,6]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Investigation of antidiabetic properties of shikonin by targeting aldose reductase enzyme: In silico and in vitro studies","name":"articletitle","label":"Article Title"},{"value":"Biomedicine & Pharmacotherapy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.biopha.2022.112985","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2022 The Author(s). Published by Elsevier Masson SAS.","name":"copyright","label":"Copyright"}],"article-number":"112985"}}