{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T17:16:26Z","timestamp":1780334186745,"version":"3.54.1"},"reference-count":44,"publisher":"Elsevier BV","issue":"2","license":[{"start":{"date-parts":[[2024,4,1]],"date-time":"2024-04-01T00:00:00Z","timestamp":1711929600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,4,1]],"date-time":"2024-04-01T00:00:00Z","timestamp":1711929600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2023,11,9]],"date-time":"2023-11-09T00:00:00Z","timestamp":1699488000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100016996","name":"Ahmadu Bello University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100016996","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100018087","name":"Department of Chemistry, University of York","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100018087","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Taibah University Medical Sciences"],"published-print":{"date-parts":[[2024,4]]},"DOI":"10.1016\/j.jtumed.2023.11.006","type":"journal-article","created":{"date-parts":[[2023,11,23]],"date-time":"2023-11-23T17:49:53Z","timestamp":1700761793000},"page":"233-247","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"title":["2,4-disubstituted 6-fluoroquinolines as potent antiplasmodial agents: QSAR, homology modeling, molecular docking and ADMET studies"],"prefix":"10.1016","volume":"19","author":[{"given":"Gideon A.","family":"Shallangwa","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0884-7890","authenticated-orcid":false,"given":"Aliyu W.","family":"Mahmud","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adamu","family":"Uzairu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhmmad T.","family":"Ibrahim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jtumed.2023.11.006_bib1","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":"1","key":"10.1016\/j.jtumed.2023.11.006_bib2","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1186\/s42269-020-00333-9","article-title":"In Silico studies of 2,5-disubstituted furans as active antimalarial drug candidates","volume":"44","author":"Mahmud","year":"2020","journal-title":"Bull Natl Res Cent"},{"key":"10.1016\/j.jtumed.2023.11.006_bib3","series-title":"World malaria report","year":"2022"},{"key":"10.1016\/j.jtumed.2023.11.006_bib4","doi-asserted-by":"crossref","first-page":"2052","DOI":"10.1016\/j.bmc.2019.03.061","article-title":"Synthesis and structure-activity relationships for new 6-fluoroquinoline derivatives with antiplasmodial activity","volume":"27","author":"Hochegger","year":"2019","journal-title":"Bioorg Med Chem"},{"key":"10.1016\/j.jtumed.2023.11.006_bib5","doi-asserted-by":"crossref","first-page":"476","DOI":"10.1002\/minf.201000061","article-title":"Best practices for QSAR model development, validation, and exploitation","volume":"29","author":"Tropsha","year":"2010","journal-title":"Mol Inform"},{"key":"10.1016\/j.jtumed.2023.11.006_bib6","doi-asserted-by":"crossref","first-page":"1886","DOI":"10.1021\/ci049794h","article-title":"Personal experience with four kinds of chemical structure drawing software: review on ChemDraw, ChemWindow, ISIS\/Draw, and ChemSketch","volume":"44","author":"Li","year":"2004","journal-title":"J\u00a0Chem Inf Comput Sci"},{"key":"10.1016\/j.jtumed.2023.11.006_bib7","doi-asserted-by":"crossref","first-page":"3172","DOI":"10.1039\/B517914A","article-title":"Advances in methods and algorithms in a modern quantum chemistry program package","volume":"8","author":"Shao","year":"2006","journal-title":"Phys Chem Chem Phys"},{"key":"10.1016\/j.jtumed.2023.11.006_bib8","doi-asserted-by":"crossref","first-page":"1466","DOI":"10.1002\/jcc.21707","article-title":"PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints","volume":"32","author":"Yap","year":"2011","journal-title":"J\u00a0Comput Chem"},{"key":"10.1016\/j.jtumed.2023.11.006_bib9","first-page":"3","article-title":"Quantitative structure-activity relationship study of substituted-[1, 2, 4] oxadiazoles as S1P1 agonists","author":"Singh","year":"2013","journal-title":"J\u00a0Curr Chem Pharm Sci"},{"issue":"1","key":"10.1016\/j.jtumed.2023.11.006_bib10","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1080\/00401706.1969.10490666","article-title":"Computer aided design of experiments","volume":"11","author":"Kenard","year":"1969","journal-title":"Technometrics"},{"issue":"1","key":"10.1016\/j.jtumed.2023.11.006_bib11","article-title":"A\u00a0modified Kennard-Stone algorithm for optimal division of data for developing artificial neural network models","volume":"7","author":"Saptoro","year":"2012","journal-title":"Chem Prod Process Model"},{"key":"10.1016\/j.jtumed.2023.11.006_bib12","doi-asserted-by":"crossref","first-page":"854","DOI":"10.1021\/ci00020a020","article-title":"Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships","volume":"34","author":"Rogers","year":"1994","journal-title":"J\u00a0Chem Inf Comput Sci"},{"key":"10.1016\/j.jtumed.2023.11.006_bib13","first-page":"1","article-title":"Multivariate adaptive regression splines","author":"Friedman","year":"1991","journal-title":"Ann Stat"},{"key":"10.1016\/j.jtumed.2023.11.006_bib14","first-page":"34854","article-title":"Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships","author":"Rogers","year":"1994","journal-title":"J\u00a0Chem Znf Comput Sci"},{"key":"10.1016\/j.jtumed.2023.11.006_bib15","first-page":"69","article-title":"The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models","volume":"22","author":"Tropsha","year":"2003","journal-title":"Mol Inform"},{"key":"10.1016\/j.jtumed.2023.11.006_bib16","doi-asserted-by":"crossref","first-page":"1567","DOI":"10.1517\/17460441.2.12.1567","article-title":"On some aspects of validation of predictive quantitative structure-activity relationship models","volume":"2","author":"Roy","year":"2007","journal-title":"Expert Opin Drug Discov"},{"key":"10.1016\/j.jtumed.2023.11.006_bib17","first-page":"282","article-title":"QSAR modeling of antimalarial activity of urea derivatives using genetic algorithm-multiple linear regressions","volume":"20","author":"Beheshti","year":"2016","journal-title":"J\u00a0Saudi Chem Soc"},{"key":"10.1016\/j.jtumed.2023.11.006_bib18","doi-asserted-by":"crossref","first-page":"1279","DOI":"10.1007\/s00706-009-0185-8","article-title":"Application of a genetic algorithm and an artificial neural network for global prediction of the toxicity of phenols to Tetrahymena pyriformis","volume":"140","author":"Habibi-Yangjeh","year":"2009","journal-title":"Monatsh Chem Chem Mon"},{"key":"10.1016\/j.jtumed.2023.11.006_bib19","doi-asserted-by":"crossref","first-page":"511","DOI":"10.37285\/ijddd.2.3.1","article-title":"Validation of QSAR models-strategies and importance","volume":"3","author":"Veerasamy","year":"2011","journal-title":"Int J Drug Discov"},{"issue":"1","key":"10.1016\/j.jtumed.2023.11.006_bib20","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1093\/nar\/gky1049","article-title":"UniProt: a worldwide hub of protein knowledge","volume":"47","author":"Consortium","year":"2019","journal-title":"Nucleic Acids Res"},{"issue":"1","key":"10.1016\/j.jtumed.2023.11.006_bib21","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1093\/nar\/gky427","article-title":"SWISS-MODEL: homology modelling of protein structures and complexes","volume":"46","author":"Waterhouse","year":"2018","journal-title":"Nucleic Acids Res"},{"key":"10.1016\/j.jtumed.2023.11.006_bib22","doi-asserted-by":"crossref","first-page":"421","DOI":"10.1186\/1471-2105-10-421","article-title":"BLAST+: architecture and applications","volume":"10","author":"Camacho","year":"2009","journal-title":"BMC Bioinf"},{"key":"10.1016\/j.jtumed.2023.11.006_bib23","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1186\/s12859-019-3019-7","article-title":"HH-suite3 for fast remote homology detection and deep protein annotation","volume":"20","author":"Steinegger","year":"2019","journal-title":"BMC Bioinf"},{"key":"10.1016\/j.jtumed.2023.11.006_bib24","doi-asserted-by":"crossref","first-page":"1765","DOI":"10.1093\/bioinformatics\/btz828","article-title":"QMEANDisCo - distance constraints applied on model quality estimation","volume":"36","author":"Studer","year":"2020","journal-title":"Bioinformatics"},{"key":"10.1016\/j.jtumed.2023.11.006_bib25","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-017-09654-8","article-title":"Modeling protein quaternary structure of homo- and hetero-oligomers beyond binary interactions by homology","volume":"7","author":"Bertoni","year":"2017","journal-title":"Sci Rep"},{"key":"10.1016\/j.jtumed.2023.11.006_bib26","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.132652","article-title":"In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular dynamic simulation and ADMET profiling","volume":"1258","author":"Belhassan","year":"2022","journal-title":"J\u00a0Mol Struct"},{"key":"10.1016\/j.jtumed.2023.11.006_bib27","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J\u00a0Comput Chem"},{"issue":"24","key":"10.1016\/j.jtumed.2023.11.006_bib28","doi-asserted-by":"crossref","first-page":"13472","DOI":"10.1080\/07391102.2021.1988709","article-title":"Fragmented blind docking: a novel protein\u2013ligand binding prediction protocol","volume":"40","author":"Grasso","year":"2022","journal-title":"J\u00a0Biomol Struct Dyn"},{"key":"10.1016\/j.jtumed.2023.11.006_bib29","first-page":"1","article-title":"Moroccan medicinal plants as inhibitors of COVID-19: computational investigations","author":"Aanouz","year":"2020","journal-title":"J\u00a0Biomol Struct Dyn"},{"key":"10.1016\/j.jtumed.2023.11.006_bib30","first-page":"1","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","author":"Daina","year":"2017","journal-title":"Nat Publ Group"},{"issue":"W1","key":"10.1016\/j.jtumed.2023.11.006_bib31","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"},{"issue":"4","key":"10.1016\/j.jtumed.2023.11.006_bib32","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s11224-018-1086-4","article-title":"Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET","volume":"29","author":"Aouidate","year":"2018","journal-title":"Struct Chem"},{"key":"10.1016\/j.jtumed.2023.11.006_bib33","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1289\/ehp.5758","article-title":"Methods for reliability and uncertainty assessment and for applicability evaluations of classification-and regression-based QSARs","volume":"111","author":"Eriksson","year":"2003","journal-title":"Environ Health Perspect"},{"key":"10.1016\/j.jtumed.2023.11.006_bib34","doi-asserted-by":"crossref","first-page":"1924","DOI":"10.1002\/jcc.20664","article-title":"A\u00a0new computer program for QSAR-analysis: ARTEQSAR","volume":"28","author":"Damme","year":"2007","journal-title":"J\u00a0Comput Chem"},{"key":"10.1016\/j.jtumed.2023.11.006_bib35","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/S1093-3263(01)00123-1","article-title":"Beware of q 2!","volume":"20","author":"Golbraikh","year":"2002","journal-title":"J\u00a0Mol Graph Model"},{"key":"10.1016\/j.jtumed.2023.11.006_bib36","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1021\/ci00019a008","article-title":"Charge indexes. New topological descriptors","volume":"34","author":"Gilvez","year":"1994","journal-title":"J\u00a0Chem Inf Comput Sci"},{"key":"10.1016\/j.jtumed.2023.11.006_bib37","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1021\/ci0256236","article-title":"Topological distance based 3D descriptors for use in QSAR and diversity analysis","volume":"44","author":"Christian","year":"2004","journal-title":"J\u00a0Chem Inf Comput Sci"},{"issue":"1","key":"10.1016\/j.jtumed.2023.11.006_bib38","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/S0924-2031(99)00014-4","article-title":"Deriving the 3D structure of organic molecules from their infrared spectra","volume":"19","author":"Hemmer","year":"1999","journal-title":"Vib Spectrosc"},{"key":"10.1016\/j.jtumed.2023.11.006_bib39","doi-asserted-by":"crossref","first-page":"315","DOI":"10.1038\/nature14451","article-title":"A\u00a0novel multiple-stage antimalarial agent that inhibits protein synthesis","volume":"315","author":"Baragana","year":"2015","journal-title":"Nature"},{"key":"10.1016\/j.jtumed.2023.11.006_bib40","doi-asserted-by":"crossref","first-page":"45919","DOI":"10.1074\/jbc.M406218200","article-title":"Crystal structure of ADP-ribosylated ribosomal translocase from Saccharomyces cerevisiae","volume":"279","author":"Jorgensen","year":"2004","journal-title":"J\u00a0Biol Chem"},{"key":"10.1016\/j.jtumed.2023.11.006_bib41","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1186\/s43141-020-00102-1","article-title":"Homology modeling and molecular docking simulation of some novel imidazo[1,2-a]pyridine-3-carboxamide (IPA) series as inhibitors of Mycobacterium tuberculosis","volume":"19","author":"Abdullahi","year":"2021","journal-title":"J\u00a0Genet Eng Biotechnol"},{"key":"10.1016\/j.jtumed.2023.11.006_bib42","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"46","author":"Lipinski","year":"2001","journal-title":"Adv Drug Deliv Rev"},{"issue":"2","key":"10.1016\/j.jtumed.2023.11.006_bib43","article-title":"Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2","volume":"33","author":"Ouassaf","year":"2021","journal-title":"J\u00a0King Saud Univ Sci"},{"key":"10.1016\/j.jtumed.2023.11.006_bib44","doi-asserted-by":"crossref","first-page":"1063","DOI":"10.1007\/s11224-022-01912-4","article-title":"3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents","volume":"33","author":"Daoui","year":"2022","journal-title":"Struct Chem"}],"container-title":["Journal of Taibah University Medical Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1658361223002214?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1658361223002214?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,28]],"date-time":"2025-10-28T10:33:14Z","timestamp":1761647594000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1658361223002214"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,4]]},"references-count":44,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2024,4]]}},"alternative-id":["S1658361223002214"],"URL":"https:\/\/doi.org\/10.1016\/j.jtumed.2023.11.006","relation":{},"ISSN":["1658-3612"],"issn-type":[{"value":"1658-3612","type":"print"}],"subject":[],"published":{"date-parts":[[2024,4]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"2,4-disubstituted 6-fluoroquinolines as potent antiplasmodial agents: QSAR, homology modeling, molecular docking and ADMET studies","name":"articletitle","label":"Article Title"},{"value":"Journal of Taibah University Medical Sciences","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jtumed.2023.11.006","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2023 The Authors. Published by Elsevier B.V.","name":"copyright","label":"Copyright"}]}}