{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T12:01:01Z","timestamp":1784808061714,"version":"3.55.0"},"reference-count":31,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2016,10,1]],"date-time":"2016-10-01T00:00:00Z","timestamp":1475280000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2016,10,1]],"date-time":"2016-10-01T00:00:00Z","timestamp":1475280000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2016,10,1]],"date-time":"2016-10-01T00:00:00Z","timestamp":1475280000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2016,10,1]],"date-time":"2016-10-01T00:00:00Z","timestamp":1475280000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2016,10,1]],"date-time":"2016-10-01T00:00:00Z","timestamp":1475280000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2016,10,1]],"date-time":"2016-10-01T00:00:00Z","timestamp":1475280000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2016,10,1]],"date-time":"2016-10-01T00:00:00Z","timestamp":1475280000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100001409","name":"Department of Science and Technology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001409","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":[[2016,10]]},"DOI":"10.1016\/j.biopha.2016.06.010","type":"journal-article","created":{"date-parts":[[2016,6,24]],"date-time":"2016-06-24T06:02:43Z","timestamp":1466748163000},"page":"141-152","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":46,"special_numbering":"C","title":["High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania"],"prefix":"10.1016","volume":"83","author":[{"given":"Rajan Kumar","family":"Pandey","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Parmila","family":"Verma","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Drista","family":"Sharma","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tarun Kumar","family":"Bhatt","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shyam","family":"Sundar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6510-0596","authenticated-orcid":false,"given":"Vijay Kumar","family":"Prajapati","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.biopha.2016.06.010_bib0005","doi-asserted-by":"crossref","first-page":"3196","DOI":"10.2174\/092986712800784630","article-title":"Drug targeting to infectious diseases by nanoparticles surface functionalized with special biomolecules","volume":"19","author":"Sundar","year":"2012","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.biopha.2016.06.010_bib0010","doi-asserted-by":"crossref","first-page":"e35671","DOI":"10.1371\/journal.pone.0035671","article-title":"W.H.O.L.C. Team, Leishmaniasis worldwide and global estimates of its incidence","volume":"7","author":"Alvar","year":"2012","journal-title":"PLoS One"},{"key":"10.1016\/j.biopha.2016.06.010_bib0015","doi-asserted-by":"crossref","first-page":"655","DOI":"10.4269\/ajtmh.2012.12-0022","article-title":"In vitro antileishmanial drug susceptibility of clinical isolates from patients with Indian visceral leishmaniasis-status of newly introduced drugs","volume":"87","author":"Prajapati","year":"2012","journal-title":"Am. J. Trop. Med. Hyg."},{"key":"10.1016\/j.biopha.2016.06.010_bib0020","doi-asserted-by":"crossref","first-page":"2541","DOI":"10.1080\/07391102.2015.1085904","article-title":"Developing imidazole analogues as potential inhibitor for Leishmania donovani trypanothione reductase: virtual screening molecular docking, dynamics and ADMET approach","volume":"33","author":"Pandey","year":"2015","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.biopha.2016.06.010_bib0025","doi-asserted-by":"crossref","DOI":"10.4061\/2011\/571242","article-title":"Use of antimony in the treatment of leishmaniasis: current status and future directions","volume":"2011","author":"Haldar","year":"2011","journal-title":"Mol. Biol. Int."},{"key":"10.1016\/j.biopha.2016.06.010_bib0030","doi-asserted-by":"crossref","first-page":"e0003518","DOI":"10.1371\/journal.pntd.0003518","article-title":"Arsenic exposure and outcomes of antimonial treatment in visceral leishmaniasis patients in Bihar, India: a retrospective cohort study","volume":"9","author":"Perry","year":"2015","journal-title":"PLoS Negl. Trop. Dis."},{"key":"10.1016\/j.biopha.2016.06.010_bib0035","doi-asserted-by":"crossref","first-page":"e1227","DOI":"10.1371\/journal.pntd.0001227","article-title":"Visceral leishmaniasis and arsenic: an ancient poison contributing to antimonial treatment failure in the Indian subcontinent?","volume":"5","author":"Perry","year":"2011","journal-title":"PLoS Negl. Trop. Dis."},{"key":"10.1016\/j.biopha.2016.06.010_bib0040","doi-asserted-by":"crossref","first-page":"543","DOI":"10.1093\/cid\/cis474","article-title":"Efficacy of miltefosine in the treatment of visceral leishmaniasis in India after a decade of use","volume":"55","author":"Sundar","year":"2012","journal-title":"Clin. Infect. Dis."},{"key":"10.1016\/j.biopha.2016.06.010_bib0045","doi-asserted-by":"crossref","first-page":"1530","DOI":"10.1093\/cid\/cit102","article-title":"Increasing failure of miltefosine in the treatment of Kala-azar in Nepal and the potential role of parasite drug resistance reinfection, or noncompliance","volume":"56","author":"Rijal","year":"2013","journal-title":"Clin. Infect. Dis."},{"key":"10.1016\/j.biopha.2016.06.010_bib0050","unstructured":"https:\/\/www.nlm.nih.gov\/medlineplus\/druginfo\/meds\/a682389.html."},{"key":"10.1016\/j.biopha.2016.06.010_bib0055","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1016\/j.pnpbp.2015.02.001","article-title":"Imipramine protects against the deleterious effects of chronic corticosterone on depression-like behavior, hippocampal reelin expression, and neuronal maturation","volume":"60","author":"Fenton","year":"2015","journal-title":"Prog. Neuro-psychopharmacol. Biol. Psychiatry"},{"key":"10.1016\/j.biopha.2016.06.010_bib0060","doi-asserted-by":"crossref","first-page":"161","DOI":"10.3109\/14756369709029312","article-title":"Rational design of selective ligands for trypanothione reductase from Trypanosoma cruzi. Structural effects on the inhibition by dibenzazepines based on imipramine","volume":"12","author":"Garforth","year":"1997","journal-title":"J. Enzyme Inhib."},{"key":"10.1016\/j.biopha.2016.06.010_bib0065","doi-asserted-by":"crossref","first-page":"4083","DOI":"10.4049\/jimmunol.1400710","article-title":"Imipramine exploits histone deacetylase 11 to increase the IL-12\/IL-10 ratio in macrophages infected with antimony-resistant Leishmania donovani and clears organ parasites in experimental infection","volume":"193","author":"Mukherjee","year":"2014","journal-title":"J. Immunol. (Baltimore, Md.: 1950)"},{"key":"10.1016\/j.biopha.2016.06.010_bib0070","doi-asserted-by":"crossref","first-page":"e1987","DOI":"10.1371\/journal.pntd.0001987","article-title":"Imipramine is an orally active drug against both antimony sensitive and resistant Leishmania donovani clinical isolates in experimental infection","volume":"6","author":"Mukherjee","year":"2012","journal-title":"PLoS Negl. Trop. Dis."},{"key":"10.1016\/j.biopha.2016.06.010_bib0075","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1016\/0166-6851(94)00034-4","article-title":"The structure, organization, and expression of the Leishmania donovani gene encoding trypanothione reductase","volume":"64","author":"Taylor","year":"1994","journal-title":"Mol. Biochem. Parasitol."},{"key":"10.1016\/j.biopha.2016.06.010_bib0080","doi-asserted-by":"crossref","first-page":"2590","DOI":"10.1093\/emboj\/16.10.2590","article-title":"Disruption of the trypanothione reductase gene of Leishmania decreases its ability to survive oxidative stress in macrophages","volume":"16","author":"Dumas","year":"1997","journal-title":"EMBO J."},{"key":"10.1016\/j.biopha.2016.06.010_bib0085","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1046\/j.1365-2958.1998.00968.x","article-title":"Evidence that trypanothione reductase is an essential enzyme in Leishmania by targeted replacement of the tryA gene locus","volume":"29","author":"Tovar","year":"1998","journal-title":"Mol. Microbiol."},{"key":"10.1016\/j.biopha.2016.06.010_bib0090","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1021\/ml200280r","article-title":"Molecular docking and in vitro antileishmanial evaluation of chromene-2-thione analogues","volume":"3","author":"Verma","year":"2012","journal-title":"ACS Med. Chem. Lett."},{"key":"10.1016\/j.biopha.2016.06.010_bib0095","doi-asserted-by":"crossref","first-page":"1052","DOI":"10.1016\/j.drudis.2010.10.003","article-title":"PubChem as a public resource for drug discovery","volume":"15","author":"Li","year":"2010","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.biopha.2016.06.010_bib0100","unstructured":"v. LigPrep, Schr\u00f6dinger, LLC, New York, NY, 2015."},{"key":"10.1016\/j.biopha.2016.06.010_bib0105","unstructured":"v. Epik, Schr\u00f6dinger, LLC, New York, NY, 2015."},{"key":"10.1016\/j.biopha.2016.06.010_bib0110","doi-asserted-by":"crossref","first-page":"1661","DOI":"10.1093\/bioinformatics\/bts249","article-title":"DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets","volume":"28","author":"Cereto-Massague","year":"2012","journal-title":"Bioinformatics"},{"key":"10.1016\/j.biopha.2016.06.010_bib0115","doi-asserted-by":"crossref","first-page":"10001118","DOI":"10.4172\/2155-9929.1000e118","article-title":"Advances in the diagnosis of visceral Leishmaniasis","volume":"4","author":"Prajapati","year":"2013","journal-title":"J. Mol. Biomarkers Diagn."},{"key":"10.1016\/j.biopha.2016.06.010_bib0120","first-page":"77","article-title":"Nanonization increases the antileishmanial efficacy of amphotericin B: an ex vivo approach","volume":"II","author":"Manandhar","year":"2014","journal-title":"Infect. Dis. Nanomed."},{"key":"10.1016\/j.biopha.2016.06.010_bib0125","doi-asserted-by":"crossref","first-page":"376","DOI":"10.1093\/jac\/dkn189","article-title":"Antileishmanial activity of nano-amphotericin B deoxycholate","volume":"62","author":"Manandhar","year":"2008","journal-title":"J. Antimicrob. Chemother."},{"key":"10.1016\/j.biopha.2016.06.010_bib0130","first-page":"dkr002","article-title":"Targeted killing of Leishmania donovani in vivo and in vitro with amphotericin B attached to functionalized carbon nanotubes","author":"Prajapati","year":"2011","journal-title":"J. Antimicrob. Chemother."},{"key":"10.1016\/j.biopha.2016.06.010_bib0135","first-page":"jir735","article-title":"An oral formulation of amphotericin B attached to functionalized carbon nanotubes is an effective treatment for experimental visceral leishmaniasis","author":"Prajapati","year":"2011","journal-title":"J. Infect. Dis."},{"key":"10.1016\/j.biopha.2016.06.010_bib0140","first-page":"1","article-title":"Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation","author":"Pandey","year":"2015","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.biopha.2016.06.010_bib0145","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1016\/S0035-9203(97)90529-0","article-title":"Antimalarial effect in vitro and lack of modulating effect of desipramine and imipramine","volume":"91","author":"Menezes","year":"1997","journal-title":"Trans. R. Soc. Trop. Med. Hyg."},{"key":"10.1016\/j.biopha.2016.06.010_bib0150","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1001\/archpsyc.1983.01790020019002","article-title":"Treatment of phobias. I. Comparison of imipramine hydrochloride and placebo","volume":"40","author":"Zitrin","year":"1983","journal-title":"Arch. Gen. Psychiatry"},{"key":"10.1016\/j.biopha.2016.06.010_bib0155","doi-asserted-by":"crossref","DOI":"10.1158\/1078-0432.CCR-15-2535","article-title":"Inhibition of FoxM1-mediated DNA repair by imipramine blue suppresses breast cancer growth and metastasis","author":"Rajamanickam","year":"2016","journal-title":"Clin. Cancer Res."}],"container-title":["Biomedicine & Pharmacotherapy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0753332216303821?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0753332216303821?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,4,23]],"date-time":"2026-04-23T11:36:50Z","timestamp":1776944210000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0753332216303821"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,10]]},"references-count":31,"alternative-id":["S0753332216303821"],"URL":"https:\/\/doi.org\/10.1016\/j.biopha.2016.06.010","relation":{},"ISSN":["0753-3322"],"issn-type":[{"value":"0753-3322","type":"print"}],"subject":[],"published":{"date-parts":[[2016,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania","name":"articletitle","label":"Article Title"},{"value":"Biomedicine & Pharmacotherapy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.biopha.2016.06.010","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"Crown Copyright \u00a9 2016 Published by Elsevier Masson SAS. All rights reserved.","name":"copyright","label":"Copyright"}]}}