{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T22:42:43Z","timestamp":1788388963190,"version":"build-2803163510"},"reference-count":21,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2018,3,1]],"date-time":"2018-03-01T00:00:00Z","timestamp":1519862400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2018,3,1]],"date-time":"2018-03-01T00:00:00Z","timestamp":1519862400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2019,1,12]],"date-time":"2019-01-12T00:00:00Z","timestamp":1547251200000},"content-version":"am","delay-in-days":317,"URL":"http:\/\/www.elsevier.com\/open-access\/userlicense\/1.0\/"},{"start":{"date-parts":[[2018,3,1]],"date-time":"2018-03-01T00:00:00Z","timestamp":1519862400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2018,3,1]],"date-time":"2018-03-01T00:00:00Z","timestamp":1519862400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2018,3,1]],"date-time":"2018-03-01T00:00:00Z","timestamp":1519862400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2018,3,1]],"date-time":"2018-03-01T00:00:00Z","timestamp":1519862400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2018,3,1]],"date-time":"2018-03-01T00:00:00Z","timestamp":1519862400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["1058427"],"award-info":[{"award-number":["1058427"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2018,3]]},"DOI":"10.1016\/j.jmgm.2017.12.013","type":"journal-article","created":{"date-parts":[[2017,12,27]],"date-time":"2017-12-27T13:20:54Z","timestamp":1514380854000},"page":"138-146","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":8,"special_numbering":"C","title":["New insight into the action of tryptanthrins against Plasmodium falciparum: Pharmacophore identification via a novel submolecular QSAR descriptor"],"prefix":"10.1016","volume":"80","author":[{"given":"Joel A.","family":"Olson","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"suffix":"III","given":"Raymond J.","family":"Terryn","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Elizabeth L.","family":"Stewart","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"J. Clayton","family":"Baum","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mark J.","family":"Novak","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2017.12.013_bib0005","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1021\/acs.jpcc.5b11959","article-title":"Semiquantitative sub-molecular barrier height measurements of 4-aza-8-fluorotryptanthrin monolayers on HOPG: orbital-mediated tunneling","volume":"120","author":"Sriraman","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2017.12.013_bib0010","doi-asserted-by":"crossref","unstructured":"R.J. Terryn III, K. Sriraman, J.A. Olson, J.C. Baum, M.J. Novak, In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: a molecular orbital theory approach to scanning tunneling microscopy, J. Vac. Sci. Technol. A 34, 2016, 051402\/1-051402\/9.","DOI":"10.1116\/1.4959826"},{"key":"10.1016\/j.jmgm.2017.12.013_bib0015","doi-asserted-by":"crossref","first-page":"517","DOI":"10.1007\/s12272-013-0091-9","article-title":"Progress in the studies on tryptanthrin, an alkaloid of history","volume":"36","author":"Jahng","year":"2013","journal-title":"Arch. Pharmacol. Res."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0020","unstructured":"W.R. Baker, L.A. Mitscher, Preparation of indolo[2,1-b]quinazoline-6,12-dione tuberculostatics. 94-US13259, 9513807, 19941117., 1995."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0025","unstructured":"K.K. Pitzer, J.P. Scovill, D.E. Kyle, L. Gerena, Indolo[2, 1-b]quinazole-6, 12-dione antimalarial compounds and methods using them for treating malaria. 99-US22569, 2000018769, 19990928., 2000."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0030","unstructured":"K.K. Pitzer, J.P. Scovill, D.E. Kyle, > Gerena, Indolo[2,1-b] quinazole-6, 12-dione antimalarial compounds and methods of treating malaria therewith, 6,531,487, 2003."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0035","doi-asserted-by":"crossref","first-page":"1979","DOI":"10.1016\/S0968-0896(02)00013-5","article-title":"Analysis of stereoelectronic properties, mechanism of action and pharmacophore of synthetic indolo[2,1-b]quinazoline-6,12-dione derivatives in relation to antileishmanial activity using quantum chemical, cyclic voltammetry and 3-D-QSAR CATALYST procedures","volume":"10","author":"Bhattacharjee","year":"2002","journal-title":"Bioorg. Med. Chem."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0040","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/j.ejmech.2003.10.004","article-title":"Structure-activity relationship study of antimalarial indolo[2,1-b]quinazoline-6,12-diones (tryptanthrins). Three dimensional pharmacophore modeling and identification of new antimalarial candidates","volume":"39","author":"Bhattacharjee","year":"2004","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0045","doi-asserted-by":"crossref","first-page":"24804","DOI":"10.1021\/acs.jpcc.5b06726","article-title":"Semiquantitative electron tunneling barrier height measurements of molecular monolayers at the solution-graphite interface: Nonorbital-mediated tunneling","volume":"119","author":"Guo","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2017.12.013_bib0050","doi-asserted-by":"crossref","first-page":"110","DOI":"10.1016\/j.susc.2013.06.010","article-title":"Surface behavior and imaging of the lowest unoccupied molecular orbital of indolo[2,1-b]quinazoline-6,12-dione (tryptanthrin) via scanning tunneling microscopy","volume":"616","author":"Sriraman","year":"2013","journal-title":"Surf. Sci."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0055","doi-asserted-by":"crossref","first-page":"14545","DOI":"10.1021\/jp8053668","article-title":"Scanning tunneling microscopy of 8-fluoroindolo[2,1-b]quinazoline-6,12-dione (8-fluorotryptanthrin) at the graphite-solution interface: Fully resolved molecular orbitals","volume":"112","author":"Gilman","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2017.12.013_bib0060","doi-asserted-by":"crossref","first-page":"L269","DOI":"10.1016\/j.susc.2006.07.036","article-title":"Scanning tunneling microscopy of indolo[2,1-b]quinazolin-6,12-dione (tryptanthrin) on HOPG: Evidence of adsorption-induced stereoisomerization","volume":"600","author":"Novak","year":"2006","journal-title":"Surf. Sci."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0065","unstructured":"K.K. Pitzer, J.P. Scovill, D.E. Kyle, L. Gerena, Indolo[2, 1-B] quinazole-6, 12-dione antimalarial compounds and methods of treating malaria therewith. US 6284772 B1, 1998."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0070","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Cond. Matter Mater. Phys."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0075","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry: III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0080","unstructured":"Spartan'14 Wavefunction Inc.: Irvine CA."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0085","doi-asserted-by":"crossref","first-page":"4630","DOI":"10.1021\/jm9902180","article-title":"Structural specificity of chloroquine-Hematin binding related to inhibition of hematin polymerization and parasite growth","volume":"42","author":"Vippagunta","year":"1999","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0090","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1016\/0169-4758(95)80042-5","article-title":"The plasmodium digestive vacuole: metabolic headquarters and choice drug target","volume":"11","author":"Olliaro","year":"1995","journal-title":"Parasitol. Today"},{"key":"10.1016\/j.jmgm.2017.12.013_bib0095","first-page":"751","article-title":"Evaluation of 4-azaindolo[2, 1 b]quinazoline-6, 12-diones' interaction with hemin and hemozoin: A spectroscopic, X-ray crystallographic and molecular modeling study","volume":"4","author":"Hicks","year":"2005","journal-title":"Internet Electr. J. Mol. Des."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0100","doi-asserted-by":"crossref","first-page":"3558","DOI":"10.1021\/jm901847f","article-title":"Antimicrobial activity of tryptanthrins in Escherichia coli","volume":"53","author":"Bandekar","year":"2010","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2017.12.013_bib0105","doi-asserted-by":"crossref","first-page":"73","DOI":"10.3109\/15376516.2013.859194","article-title":"Novel computational study on \u03c0-stacking to understand mechanistic interactions of tryptanthrin analogues with DNA","volume":"24","author":"Terryn","year":"2014","journal-title":"Toxicol. Mech. Methods"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326317307210?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326317307210?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T20:57:28Z","timestamp":1761080248000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326317307210"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,3]]},"references-count":21,"alternative-id":["S1093326317307210"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2017.12.013","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2018,3]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"New insight into the action of tryptanthrins against Plasmodium falciparum: Pharmacophore identification via a novel submolecular QSAR descriptor","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2017.12.013","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2018 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}