{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T03:22:58Z","timestamp":1785813778556,"version":"3.56.0"},"reference-count":64,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2022,8,1]],"date-time":"2022-08-01T00:00:00Z","timestamp":1659312000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2022,8,1]],"date-time":"2022-08-01T00:00:00Z","timestamp":1659312000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2022,8,1]],"date-time":"2022-08-01T00:00:00Z","timestamp":1659312000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2022,8,1]],"date-time":"2022-08-01T00:00:00Z","timestamp":1659312000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,8,1]],"date-time":"2022-08-01T00:00:00Z","timestamp":1659312000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2022,8,1]],"date-time":"2022-08-01T00:00:00Z","timestamp":1659312000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,8,1]],"date-time":"2022-08-01T00:00:00Z","timestamp":1659312000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["European Journal of Medicinal Chemistry"],"published-print":{"date-parts":[[2022,8]]},"DOI":"10.1016\/j.ejmech.2022.114408","type":"journal-article","created":{"date-parts":[[2022,4,30]],"date-time":"2022-04-30T05:52:46Z","timestamp":1651297966000},"page":"114408","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":36,"special_numbering":"C","title":["Design and synthesis of harmiquins, harmine and chloroquine hybrids as potent antiplasmodial agents"],"prefix":"10.1016","volume":"238","author":[{"given":"Goran","family":"Poje","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lais","family":"Pessanha de Carvalho","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jana","family":"Held","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Diana","family":"Moita","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Miguel","family":"Prud\u00eancio","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ivana","family":"Perkovi\u0107","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tana","family":"Tandari\u0107","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Robert","family":"Vianello","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1223-1116","authenticated-orcid":false,"given":"Zrinka","family":"Raji\u0107","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.ejmech.2022.114408_bib1","series-title":"World Malaria Report 2021","year":"2021"},{"key":"10.1016\/j.ejmech.2022.114408_bib2","doi-asserted-by":"crossref","first-page":"1300","DOI":"10.1016\/j.ejmech.2016.11.025","article-title":"Comprehensive review on various strategies for antimalarial drug discovery","volume":"125","author":"Mishra","year":"2017","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib3","doi-asserted-by":"crossref","first-page":"5587","DOI":"10.1021\/acs.jmedchem.5b01485","article-title":"Antimalarial chemotherapy: natural product inspired development of preclinical and clinical candidates with diverse mechanisms of action","volume":"59","author":"Fern\u00e1ndez-\u00c1lvaro","year":"2016","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib4","doi-asserted-by":"crossref","DOI":"10.1128\/CMR.00019-19","article-title":"Plasmodium genomics and genetics: new insights into malaria pathogenesis, drug resistance, epidemiology, and evolution","volume":"32","author":"Su","year":"2019","journal-title":"Clin. Microbiol. Rev."},{"key":"10.1016\/j.ejmech.2022.114408_bib5","doi-asserted-by":"crossref","first-page":"8243","DOI":"10.1016\/j.bmc.2010.10.009","article-title":"Design, synthesis and in vitro antimalarial evaluation of triazole-linked chalcone and dienone hybrid compounds","volume":"18","author":"Guantai","year":"2010","journal-title":"Bioorg. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib6","doi-asserted-by":"crossref","first-page":"22946","DOI":"10.1073\/pnas.1910123116","article-title":"Mode of action of quinoline antimalarial drugs in red blood cells infected by Plasmodium falciparum revealed in vivo","volume":"116","author":"Kapishnikov","year":"2019","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"10.1016\/j.ejmech.2022.114408_bib7","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1016\/0163-7258(93)90056-J","article-title":"Chloroquine: mechanism of drug action and resistance in Plasmodium falciparum","volume":"57","author":"Slater","year":"1993","journal-title":"Pharmacol. Ther."},{"key":"10.1016\/j.ejmech.2022.114408_bib8","doi-asserted-by":"crossref","first-page":"33","DOI":"10.3390\/pathogens2010033","article-title":"Targeting Plasmodium falciparum Hsp90: towards reversing antimalarial resistance","volume":"2","author":"Shahinas","year":"2013","journal-title":"Pathogens"},{"key":"10.1016\/j.ejmech.2022.114408_bib9","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1038\/s41586-019-1795-x","article-title":"Structure and drug resistance of the Plasmodium falciparum transporter PfCRT","volume":"576","author":"Kim","year":"2019","journal-title":"Nature"},{"key":"10.1016\/j.ejmech.2022.114408_bib10","doi-asserted-by":"crossref","first-page":"12","DOI":"10.4269\/ajtmh.2001.64.12","article-title":"The public health impact of chloroquine resistance in Africa","volume":"64","author":"Trape","year":"2001","journal-title":"Am. J. Trop. Med. Hyg."},{"key":"10.1016\/j.ejmech.2022.114408_bib11","doi-asserted-by":"crossref","first-page":"468","DOI":"10.1093\/infdis\/jix334","article-title":"Association of a novel mutation in the Plasmodium falciparum chloroquine resistance transporter with decreased piperaquine sensitivity","volume":"216","author":"Agrawal","year":"2017","journal-title":"J. Infect. Dis."},{"key":"10.1016\/j.ejmech.2022.114408_bib12","doi-asserted-by":"crossref","DOI":"10.1038\/d41586-021-01096-7","article-title":"Malaria vaccine shows promise \u2014 now come tougher trials","volume":"593","author":"Ledford","year":"2021","journal-title":"Nature"},{"key":"10.1016\/j.ejmech.2022.114408_bib13","doi-asserted-by":"crossref","first-page":"3245","DOI":"10.1016\/j.ejmech.2010.04.011","article-title":"Quinolines and structurally related heterocycles as antimalarials","volume":"45","author":"Kaur","year":"2010","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib14","doi-asserted-by":"crossref","first-page":"917","DOI":"10.1016\/j.ejmech.2018.08.040","article-title":"A review on diverse heterocyclic compounds as the privileged scaffolds in antimalarial drug discovery","volume":"158","author":"Kalaria","year":"2018","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib15","doi-asserted-by":"crossref","first-page":"472","DOI":"10.1016\/j.ejphar.2015.04.048","article-title":"Chloroquine-based hybrid molecules as promising novel chemotherapeutic agents","volume":"762","author":"Srivastava","year":"2015","journal-title":"Eur. J. Pharmacol."},{"key":"10.1016\/j.ejmech.2022.114408_bib16","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1016\/j.ejmech.2017.07.061","article-title":"Quinoline hybrids and their antiplasmodial and antimalarial activities","volume":"139","author":"Hu","year":"2017","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib17","doi-asserted-by":"crossref","first-page":"637","DOI":"10.1021\/ml400164t","article-title":"Design, synthesis, and antiplasmodial activity of hybrid compounds based on (2R,3S)-N-Benzoyl-3-phenylisoserine","volume":"4","author":"Njogu","year":"2013","journal-title":"ACS Med. Chem. Lett."},{"key":"10.1016\/j.ejmech.2022.114408_bib18","doi-asserted-by":"crossref","first-page":"993","DOI":"10.1016\/j.ejmech.2017.07.041","article-title":"4-Aminoquinoline-chalcone-N-acetylpyrazoline conjugates: synthesis and antiplasmodial evaluation","volume":"138","author":"Kumar","year":"2017","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib19","doi-asserted-by":"crossref","first-page":"2268","DOI":"10.3390\/molecules22122268","article-title":"Quinoline-based hybrid compounds with antimalarial activity","volume":"22","author":"Nqoro","year":"2017","journal-title":"Molecules"},{"key":"10.1016\/j.ejmech.2022.114408_bib20","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1039\/D0MD00244E","article-title":"Medicinal chemistry updates on quinoline- and endoperoxide-based hybrids with potent antimalarial activity","volume":"12","author":"Uddin","year":"2021","journal-title":"RSC Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib21","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2019.111927","article-title":"Harmicines - harmine and cinnamic acid hybrids as novel antiplasmodial hits","volume":"187","author":"Perkovi\u0107","year":"2020","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib22","doi-asserted-by":"crossref","first-page":"4376","DOI":"10.3390\/molecules25194376","article-title":"Novel harmicines with improved potency against Plasmodium","volume":"25","author":"Marinovi\u0107","year":"2020","journal-title":"Molecules"},{"key":"10.1016\/j.ejmech.2022.114408_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2021.113687","article-title":"Further investigation of harmicines as novel antiplasmodial agents: synthesis, structure-activity relationship and insight into the mechanism of action","volume":"224","author":"Marinovi\u0107","year":"2021","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib24","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2021.113536","article-title":"Structure activity relationship in \u03b2-carboline derived anti-malarial agents","volume":"221","author":"Kamboj","year":"2021","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib25","doi-asserted-by":"crossref","first-page":"1972","DOI":"10.1021\/np200509g","article-title":"Antimalarial \u03b2-carbolines from the New Zealand Ascidian Pseudodistoma opacum","volume":"74","author":"Chan","year":"2011","journal-title":"Nat. Prod."},{"key":"10.1016\/j.ejmech.2022.114408_bib26","doi-asserted-by":"crossref","first-page":"4207","DOI":"10.1128\/AAC.00328-12","article-title":"Harmine is a potent antimalarial targeting Hsp90 and synergises with chloroquine and artemisinin","volume":"56","author":"Shahinas","year":"2012","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.ejmech.2022.114408_bib27","doi-asserted-by":"crossref","first-page":"3552","DOI":"10.1021\/jm901796s","article-title":"A repurposing strategy identifies novel synergistic inhibitors of Plasmodium falciparum heat shock protein 90","volume":"53","author":"Shahinas","year":"2010","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib28","doi-asserted-by":"crossref","first-page":"6344","DOI":"10.1021\/acs.jmedchem.6b00591","article-title":"Inhibition of Plasmodium falciparum Hsp90 contributes to the antimalarial activities of aminoalcohol-carbazoles","volume":"59","author":"Wang","year":"2016","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib29","doi-asserted-by":"crossref","first-page":"579","DOI":"10.1186\/s12936-016-1625-7","article-title":"In vitro and in vivo anti-malarial activity of novel harmine-analog heat shock protein 90 inhibitors: a possible partner for artemisinin","volume":"15","author":"Bayih","year":"2016","journal-title":"Malar. J."},{"key":"10.1016\/j.ejmech.2022.114408_bib30","doi-asserted-by":"crossref","first-page":"2849","DOI":"10.3390\/cells10112849","article-title":"Inhibitors of the Plasmodium falciparum Hsp90 towards selective antimalarial drug design: the past, present and future","volume":"10","author":"Stofberg","year":"2021","journal-title":"Cells"},{"key":"10.1016\/j.ejmech.2022.114408_bib31","doi-asserted-by":"crossref","first-page":"1462","DOI":"10.2174\/0929867322666150227150127","article-title":"Recent trends in 1,2,3-triazolo-nucleosides as promising anti-infective and anticancer agents","volume":"22","author":"Rai\u0107-Mali\u0107","year":"2015","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib32","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1002\/med.20107","article-title":"Click chemistry reactions in medicinal chemistry: applications of the 1,3-dipolar cycloaddition between azides and alkynes","volume":"28","author":"Tron","year":"2008","journal-title":"Med. Res. Rev."},{"key":"10.1016\/j.ejmech.2022.114408_bib33","doi-asserted-by":"crossref","first-page":"2696","DOI":"10.1002\/asia.201100432","article-title":"Click chemistry: 1,2,3-triazoles as pharmacophores","volume":"6","author":"Agalave","year":"2011","journal-title":"Chem. Asian J."},{"key":"10.1016\/j.ejmech.2022.114408_bib34","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1016\/j.ejmech.2019.01.047","article-title":"Triazole derivatives and their antiplasmodial and antimalarial activities","volume":"166","author":"Chu","year":"2019","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib35","doi-asserted-by":"crossref","first-page":"1572","DOI":"10.1016\/j.drudis.2017.05.014","article-title":"The 1,2,3-triazole ring as a bioisostere in medicinal chemistry","volume":"22","author":"Bonandi","year":"2017","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.ejmech.2022.114408_bib36","doi-asserted-by":"crossref","first-page":"4905","DOI":"10.1021\/cr200409f","article-title":"Click Chemistry for drug development and diverse chemical\u2013biology applications","volume":"113","author":"Thirumurugan","year":"2013","journal-title":"Chem. Rev."},{"key":"10.1016\/j.ejmech.2022.114408_bib37","doi-asserted-by":"crossref","first-page":"1474","DOI":"10.1016\/j.bmc.2009.01.013","article-title":"Synthesis and in vitro antitubercular activity of a series of quinoline derivatives","volume":"17","author":"de Souza","year":"2009","journal-title":"Bioorg. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib38","first-page":"M1213","article-title":"N-[7-Chloro-4-[4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl]quinoline]-acetamide","author":"Coghi","year":"2021","journal-title":"Molbank 2021"},{"key":"10.1016\/j.ejmech.2022.114408_bib39","doi-asserted-by":"crossref","first-page":"2812","DOI":"10.3390\/molecules24152812","article-title":"Primaquine and chloroquine fumardiamides as promising antiplasmodial agents","volume":"24","author":"Beus","year":"2019","journal-title":"Molecules"},{"key":"10.1016\/j.ejmech.2022.114408_bib40","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1016\/j.ejmech.2012.01.039","article-title":"Novel hybrid molecules based on 15-membered azalide as potential antimalarial agents","volume":"49","author":"Star\u010devi\u0107","year":"2012","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib41","doi-asserted-by":"crossref","first-page":"1653","DOI":"10.1002\/ejoc.201301580","article-title":"Microwave-assisted synthesis of tetrahydro-\u03b2-carbolines and \u03b2-carbolines","author":"Eagon","year":"2014","journal-title":"Eur. J. Org Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib42","doi-asserted-by":"crossref","first-page":"43881","DOI":"10.1039\/C6RA04841B","article-title":"In(OTf)3 catalysed an expeditious synthesis of \u03b2-carboline-imidazo[1,2-a] pyridine and imidazo[1,2-a] pyrazine conjugates","volume":"6","author":"Devi","year":"2016","journal-title":"RSC Adv."},{"key":"10.1016\/j.ejmech.2022.114408_bib43","doi-asserted-by":"crossref","first-page":"4859","DOI":"10.1002\/slct.201800006","article-title":"Indium-mediated domino allylation-lactonisation approach: Diastereoselective synthesis of \u03b2-carboline C-3 tethered \u03b1-methylene \u03b3-butyrolactones","volume":"3","author":"Singh","year":"2018","journal-title":"ChemistrySelect"},{"key":"10.1016\/j.ejmech.2022.114408_bib44","doi-asserted-by":"crossref","first-page":"932","DOI":"10.1002\/cmdc.201600539","article-title":"Structure-based design and synthesis of harmine derivatives with different selectivity profiles in kinase versus monoamine oxidase inhibition","volume":"12","author":"B\u00e1lint","year":"2017","journal-title":"ChemMedChem"},{"key":"10.1016\/j.ejmech.2022.114408_bib45","author":"ChemAxon"},{"key":"10.1016\/j.ejmech.2022.114408_bib46","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1128\/AAC.03326-14","article-title":"Antimalarial activity of the myxobacterial macrolide chlorotonil A","volume":"58","author":"Held","year":"2014","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.ejmech.2022.114408_bib47","doi-asserted-by":"crossref","first-page":"3575","DOI":"10.1128\/AAC.49.8.3575-3577.2005","article-title":"Simple histidine-rich protein 2 double-site sandwich enzyme-linked immunosorbent assay for use in malaria drug sensitivity testing, Antimicrob","volume":"49","author":"Noedl","year":"2005","journal-title":"Agents Chemother"},{"key":"10.1016\/j.ejmech.2022.114408_bib48","series-title":"A Language and Environment for Statistical Computing","year":"2021"},{"key":"10.1016\/j.ejmech.2022.114408_bib49","doi-asserted-by":"crossref","first-page":"4946","DOI":"10.1073\/pnas.1501023112","article-title":"Mechanisms of hematin crystallization and inhibition by the antimalarial drug chloroquine","volume":"112","author":"Olafson","year":"2015","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"10.1016\/j.ejmech.2022.114408_bib50","doi-asserted-by":"crossref","first-page":"887","DOI":"10.1016\/j.ejmech.2012.05.022","article-title":"Novel cinnamic acid\/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: towards the development of potential dual action antimalarials","volume":"54","author":"P\u00e9rez","year":"2012","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib51","doi-asserted-by":"crossref","first-page":"2738","DOI":"10.1002\/prot.22799","article-title":"Structure of the ATP-binding domain of Plasmodium falciparum Hsp90","volume":"78","author":"Corbett","year":"2010","journal-title":"Proteins"},{"key":"10.1016\/j.ejmech.2022.114408_bib52","doi-asserted-by":"crossref","first-page":"260","DOI":"10.1021\/jm980403y","article-title":"Structural basis for inhibition of the Hsp90 molecular chaperone by the antitumor antibiotics radicicol and geldanamycin","volume":"42","author":"Roe","year":"1999","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib53","doi-asserted-by":"crossref","DOI":"10.1096\/fj.11-188821","article-title":"Features of the Streptomyces hygroscopicus HtpG reveal how partial geldanamycin resistance can arise with mutation to the ATP binding pocket of a eukaryotic Hsp90","volume":"25","author":"Millson","year":"2011","journal-title":"Faseb. J."},{"key":"10.1016\/j.ejmech.2022.114408_bib54","doi-asserted-by":"crossref","first-page":"571","DOI":"10.4155\/fmc-2019-0201","article-title":"Synthesis of quinoline derivatives as potential cysteine protease inhibitors","volume":"12","author":"Andrade","year":"2020","journal-title":"Future Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib55","doi-asserted-by":"crossref","first-page":"264","DOI":"10.1021\/acs.jmedchem.5b01374","article-title":"Reinvestigating old pharmacophores: are 4-aminoquinolines and tetraoxanes potential two-stage antimalarials?","volume":"59","author":"Terzic","year":"2016","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib56","first-page":"7","article-title":"A simple quantitative procedure using monolayer cultures for cytotoxicity assays (HTD\/NR-90), J. Tissue Cult","volume":"9","author":"Borenfreund","year":"1985","journal-title":"Methods"},{"key":"10.1016\/j.ejmech.2022.114408_bib57","doi-asserted-by":"crossref","first-page":"802294","DOI":"10.3389\/fcimb.2021.802294","article-title":"Boromycin has rapid-onset antibiotic activity against asexual and sexual blood stages of Plasmodium falciparum","volume":"11","author":"de Carvalho","year":"2022","journal-title":"Front. Cell. Infect. Microbiol."},{"key":"10.1016\/j.ejmech.2022.114408_bib58","doi-asserted-by":"crossref","first-page":"W270","DOI":"10.1093\/nar\/gkr366","article-title":"SwissDock, a protein-small molecule docking web service based on EADock DSS","volume":"39","author":"Grosdidier","year":"2011","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.ejmech.2022.114408_bib59","author":"01","year":"2016"},{"key":"10.1016\/j.ejmech.2022.114408_bib60","volume":"16","author":"Case","year":"2016","journal-title":"Amber"},{"key":"10.1016\/j.ejmech.2022.114408_bib61","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1021\/ci100275a","article-title":"Assessing the performance of the MM\/PBSA and MM\/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations","volume":"51","author":"Hou","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2022.114408_bib62","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","article-title":"The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities","volume":"10","author":"Genheden","year":"2015","journal-title":"Expet Opin. Drug Discov."},{"key":"10.1016\/j.ejmech.2022.114408_bib63","doi-asserted-by":"crossref","first-page":"797","DOI":"10.1002\/jcc.21372","article-title":"Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA","volume":"31","author":"Rastelli","year":"2010","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.ejmech.2022.114408_bib64","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1016\/S0022-2836(03)00610-7","article-title":"Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes","volume":"330","author":"Gohlke","year":"2003","journal-title":"J. Mol. Biol."}],"container-title":["European Journal of Medicinal Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0223523422003105?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0223523422003105?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2024,10,8]],"date-time":"2024-10-08T14:09:28Z","timestamp":1728396568000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0223523422003105"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,8]]},"references-count":64,"alternative-id":["S0223523422003105"],"URL":"https:\/\/doi.org\/10.1016\/j.ejmech.2022.114408","relation":{},"ISSN":["0223-5234"],"issn-type":[{"value":"0223-5234","type":"print"}],"subject":[],"published":{"date-parts":[[2022,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Design and synthesis of harmiquins, harmine and chloroquine hybrids as potent antiplasmodial agents","name":"articletitle","label":"Article Title"},{"value":"European Journal of Medicinal Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.ejmech.2022.114408","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2022 Elsevier Masson SAS. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"114408"}}