{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,22]],"date-time":"2025-10-22T20:52:59Z","timestamp":1761166379522,"version":"build-2065373602"},"reference-count":41,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2017,1,1]],"date-time":"2017-01-01T00:00:00Z","timestamp":1483228800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2017,1,1]],"date-time":"2017-01-01T00:00:00Z","timestamp":1483228800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"DOI":"10.13039\/501100010803","name":"Department of Biotechnology, Government of West Bengal","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100010803","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":[[2017,1]]},"DOI":"10.1016\/j.jmgm.2016.10.022","type":"journal-article","created":{"date-parts":[[2016,11,13]],"date-time":"2016-11-13T11:30:38Z","timestamp":1479036638000},"page":"96-103","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":10,"special_numbering":"C","title":["De novo lead optimization of triazine derivatives identifies potent antimalarials"],"prefix":"10.1016","volume":"71","author":[{"given":"Ashutosh","family":"Shandilya","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nasimul","family":"Hoda","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sameena","family":"Khan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ehtesham","family":"Jameel","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jitendra","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"B.","family":"Jayaram","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2016.10.022_bib0005","series-title":"World Malaria Report (2015)","first-page":"1","author":"World Health Organization (WHO)","year":"2013"},{"key":"10.1016\/j.jmgm.2016.10.022_bib0010","doi-asserted-by":"crossref","first-page":"122","DOI":"10.1186\/1475-2875-11-122","article-title":"Malaria resurgence: a systematic review and assessment of its causes","volume":"11","author":"Cohen","year":"2012","journal-title":"Malar. J."},{"issue":"10","key":"10.1016\/j.jmgm.2016.10.022_bib0015","doi-asserted-by":"crossref","first-page":"452","DOI":"10.1016\/j.pt.2003.08.003","article-title":"Mass administration of antimalarial drugs","volume":"19","author":"Seidlein","year":"2012","journal-title":"Trends Parasitol."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0020","first-page":"452","article-title":"Artemisinin resistance in Plasmodium falciparum malaria trends","volume":"19","author":"Dondorp","year":"2003","journal-title":"Parasitol"},{"issue":"1","key":"10.1016\/j.jmgm.2016.10.022_bib0025","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1002\/ddr.20347","article-title":"Targeting the lipid metabolic pathways for the treatment of malaria","volume":"71","author":"Mamoun","year":"2010","journal-title":"Drug Dev. Res."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0030","first-page":"237","article-title":"Lipids and the malaria parasite","volume":"55","author":"Holz","year":"1977","journal-title":"Bull. W.H.O."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0035","doi-asserted-by":"crossref","first-page":"6206","DOI":"10.1073\/pnas.0307742101","article-title":"A pathway for phosphatidycholine biosynthesis in plasmodium falciparum involving phosphoethanolamine methylation","volume":"101","author":"Pessi","year":"2004","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0040","doi-asserted-by":"crossref","first-page":"1426","DOI":"10.1074\/jbc.M111.315267","article-title":"Structure and reaction mechanism of phosphoethanolamine methyltransferase from the malaria parasite plasmodium falciparum: an antiparasitic drug target","volume":"287","author":"Lee","year":"2012","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0045","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1186\/1471-2091-11-4","article-title":"Identification of inhibitors of plasmodium falciparum phosphoethanolamine methyltransferase using an enzyme-coupled transmethylation assay","volume":"11","author":"Bobenchik","year":"2010","journal-title":"BMC Biochem."},{"issue":"3","key":"10.1016\/j.jmgm.2016.10.022_bib0050","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1042\/BJ20061815","article-title":"Phosphoethanolamine N-methyltransferase (PMT-1) catalyzes the first reaction of a new pathway for phosphocholine biosynthesis in Caenorhabditis elegans","volume":"404","author":"Brendza","year":"2007","journal-title":"Biochem. J."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0055","doi-asserted-by":"crossref","first-page":"379","DOI":"10.2307\/3280946","article-title":"Phospholipid biosynthesis by plasmodium knowlesi-infected erythrocytes: the incorporation of phospholipids precursors and the identification of previously undetected metabolic pathways","volume":"68","author":"Vial","year":"1982","journal-title":"J. Parasitol."},{"issue":"41","key":"10.1016\/j.jmgm.2016.10.022_bib0060","doi-asserted-by":"crossref","first-page":"27636","DOI":"10.1074\/jbc.M804360200","article-title":"Disruption of the plasmodium falciparum pfpmt gene results in a complete loss of phosphatidylcholine biosynthesis via the serine-decarboxylase-phosphoethanolamine-methyltransferase pathway and severe growth and survival defects","volume":"283","author":"Witola","year":"2008","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0065","first-page":"147","volume":"vol. 1","author":"Deenen","year":"1974"},{"key":"10.1016\/j.jmgm.2016.10.022_bib0070","series-title":"Antimalarial Drugs","first-page":"31","article-title":"Metabolism","author":"Sherman","year":"1984"},{"key":"10.1016\/j.jmgm.2016.10.022_bib0075","doi-asserted-by":"crossref","first-page":"21305","DOI":"10.1074\/jbc.M603260200","article-title":"Localization of the phosphoethanolamine methyltransferase of the human malaria parasite plasmodium falciparum to the golgi apparatus","volume":"281","author":"William","year":"2006","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0080","doi-asserted-by":"crossref","first-page":"33815","DOI":"10.1074\/jbc.M114.611319","article-title":"An alternative mechanism for the methylation of phosphoethanolamine catalyzed by Plasmodium falciparum phosphoethanolamine methyltransferase","volume":"289","author":"Saen-oon","year":"2014","journal-title":"J. Biol. Chem."},{"issue":"4","key":"10.1016\/j.jmgm.2016.10.022_bib0085","doi-asserted-by":"crossref","first-page":"1800","DOI":"10.1104\/pp.124.4.1800","article-title":"The isolation and characterization in yeast of a gene for Arabidopsis S-adenosylmethionine phospho-ethanolamine N-methyltransferase","volume":"124","author":"Bolognese","year":"2000","journal-title":"Plant Physiol."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0090","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1039\/c0md00020e","article-title":"Chemical space as a source for new drugs","volume":"1","author":"Jean-Louis","year":"2010","journal-title":"Med. Chem. Commun."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0095","doi-asserted-by":"crossref","first-page":"7062","DOI":"10.1039\/c3ra45333b","article-title":"Anticancer activity of 4-aminoquinoline-triazine based molecular hybrids","volume":"4","author":"Manohar","year":"2014","journal-title":"RSC Adv."},{"issue":"6","key":"10.1016\/j.jmgm.2016.10.022_bib0100","first-page":"2636","article-title":"Antitumouractivity of ZSTK474, a new phosphatidylinositol","volume":"53","author":"Yaguchi","year":"2010","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0105","first-page":"545","article-title":"Bis (morpholino-1,3,5-triazine) derivatives: potent adenosine 5'-triphosphate competitive phosphatidylinositol-3-kinase\/mammalian target of rapamycin inhibitors: discovery of compound 26 (PKI-587), a highly efficacious dual inhibitor 3-kinase inhibitor","volume":"98","author":"Venkatesan","year":"2006","journal-title":"J. Natl. Cancer. Inst."},{"issue":"7","key":"10.1016\/j.jmgm.2016.10.022_bib0110","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1038\/nrn1430","article-title":"The neurobiology of antiepileptic drugs","volume":"5","author":"Rogawski","year":"2004","journal-title":"Nat. Rev. Neurosci."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0115","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The protein data bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0120","unstructured":"http:\/\/www.chemaxon.com."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0125","doi-asserted-by":"crossref","first-page":"4899","DOI":"10.1021\/ja00457a004","article-title":"The MNDO method. approximations and parameters","volume":"99","author":"Dewar","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0130","doi-asserted-by":"crossref","first-page":"3454","DOI":"10.2174\/138161207782794220","article-title":"From drug target to leads-sketching a physicochemical pathway for lead molecule design in silico","volume":"13","author":"Shaikh","year":"2007","journal-title":"Curr. Pharm. Des."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0135","doi-asserted-by":"crossref","first-page":"632","DOI":"10.2174\/092986607781483831","article-title":"ParDOCK: an all atom energy based Monte Carlo docking protocol for protein-ligand complexes","volume":"14","author":"Gupta","year":"2007","journal-title":"Protein. Pept. Lett."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0140","doi-asserted-by":"crossref","first-page":"S7","DOI":"10.1186\/1471-2105-13-S17-S7","article-title":"Sanjeevini: a freely accessible web-server for target directed lead molecule discovery","volume":"13","author":"Jayaram","year":"2012","journal-title":"BMC Bioinfo."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0145","doi-asserted-by":"crossref","first-page":"2515","DOI":"10.1021\/ci200193z","article-title":"AADS-an automated active site identification docking, and scoring protocol for protein targets based on physicochemical descriptors","volume":"51","author":"Singh","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0150","doi-asserted-by":"crossref","first-page":"6659","DOI":"10.1016\/j.febslet.2005.10.031","article-title":"An all atom energy based computational protocol for predicting binding affinities of protein\u2013ligand complexes","volume":"579","author":"Jain","year":"2005","journal-title":"FEBS Lett."},{"year":"2014","series-title":"AMBER 14","author":"Case","key":"10.1016\/j.jmgm.2016.10.022_bib0155"},{"key":"10.1016\/j.jmgm.2016.10.022_bib0160","doi-asserted-by":"crossref","first-page":"5179","DOI":"10.1021\/ja00124a002","article-title":"A second generation force field for the simulation of proteins nucleic acids, and organic molecules","volume":"117","author":"Cornell","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0165","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0170","doi-asserted-by":"crossref","first-page":"8577","DOI":"10.1063\/1.470117","article-title":"A smooth particle mesh Ewald method","volume":"103","author":"Essmann","year":"1995","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0175","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0180","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","article-title":"Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes","volume":"23","author":"Ryckaert","year":"1977","journal-title":"J. Comput. Phys."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0185","doi-asserted-by":"crossref","first-page":"2513","DOI":"10.1038\/srep02513","article-title":"A plausible mechanism for the antimalarial activity of artemisinin: a computational approach","volume":"3","author":"Shandilya","year":"2013","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0190","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/j.carres.2016.03.010","article-title":"Molecular basis for the affinity and specificity in the binding of five-membered iminocyclitols with glycosidases: an experimental and theoretical synergy","volume":"429","author":"Shandilya","year":"2016","journal-title":"Carbohydrate Res."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0195","doi-asserted-by":"crossref","first-page":"5492","DOI":"10.1021\/jm020291h","article-title":"A New Series of Estrogen Receptor Modulators that Display Selectivity for ER\u03b2","volume":"45","author":"Henke","year":"2002","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0200","doi-asserted-by":"crossref","first-page":"1803","DOI":"10.1128\/AAC.48.5.1803-1806.2004","article-title":"Simple and inexpensive fluorescence-Based technique for high-throughput antimalarial drug screening","volume":"48","author":"Smilkstein","year":"2004","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.jmgm.2016.10.022_bib0205","doi-asserted-by":"crossref","first-page":"11559","DOI":"10.1074\/jbc.M111698200","article-title":"Crystal structures of mycolic acid cyclopropane synthases from mycobacterium tuberculosis","volume":"277","author":"Huang","year":"2002","journal-title":"J. Biol. Chem."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332631630393X?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332631630393X?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T20:53:09Z","timestamp":1761079989000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S109332631630393X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,1]]},"references-count":41,"alternative-id":["S109332631630393X"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2016.10.022","relation":{},"ISSN":["1093-3263"],"issn-type":[{"type":"print","value":"1093-3263"}],"subject":[],"published":{"date-parts":[[2017,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"De novo lead optimization of triazine derivatives identifies potent antimalarials","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.2016.10.022","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2016 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}