{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T04:27:38Z","timestamp":1785558458523,"version":"3.56.0"},"reference-count":32,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100005307","name":"Direction G\u00e9n\u00e9rale de la Recherche Scientifique et du D\u00e9veloppement Technologique","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005307","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,8]]},"DOI":"10.1016\/j.compbiolchem.2026.108956","type":"journal-article","created":{"date-parts":[[2026,2,18]],"date-time":"2026-02-18T00:35:10Z","timestamp":1771374910000},"page":"108956","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"special_numbering":"C","title":["Anti-malarial evaluation of some bioactive plant compounds: An integrated computational approach combining QSAR and molecular docking"],"prefix":"10.1016","volume":"123","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1897-4052","authenticated-orcid":false,"given":"Khaled","family":"Otmanine","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Brahim","family":"Feraoun","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mounir","family":"Hammoudi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cherrouk","family":"Benmehache","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nesrine","family":"Gherioune","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ichraf","family":"Kerrouzi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Selma","family":"Mekhane","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Houari","family":"Bendriss","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Hentabli","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"W1","key":"10.1016\/j.compbiolchem.2026.108956_bib1","doi-asserted-by":"crossref","first-page":"W530","DOI":"10.1093\/nar\/gkab294","article-title":"PLIP 2021: expanding the scope of the protein\u2013ligand interaction profiler to DNA and RNA","volume":"49","author":"Adasme","year":"2021","journal-title":"Nucleic Acids Res."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.108956_bib2","doi-asserted-by":"crossref","first-page":"2538","DOI":"10.1021\/acs.jcim.9b00295","article-title":"QSAR-Co: an open source software for developing robust multitasking or multitarget classification-based QSAR models","volume":"59","author":"Ambure","year":"2019","journal-title":"J. Chem. Inf. Model."},{"issue":"13","key":"10.1016\/j.compbiolchem.2026.108956_bib3","doi-asserted-by":"crossref","first-page":"1163","DOI":"10.1056\/NEJMoa2101746","article-title":"Evidence of artemisinin-resistant malaria in Africa","volume":"385","author":"Balikagala","year":"2021","journal-title":"N. Engl. J. Med."},{"issue":"W1","key":"10.1016\/j.compbiolchem.2026.108956_bib4","doi-asserted-by":"crossref","first-page":"W513","DOI":"10.1093\/nar\/gkae303","article-title":"ProTox 3.0: a webserver for the prediction of toxicity of chemicals","volume":"52","author":"Banerjee","year":"2024","journal-title":"Nucleic Acids Res."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.108956_bib5","doi-asserted-by":"crossref","first-page":"2170","DOI":"10.1021\/je0602925","article-title":"Infinite dilution activity coefficients for trihexyltetradecyl phosphonium ionic liquids: Measurements and COSMO-RS prediction","volume":"51","author":"Banerjee","year":"2006","journal-title":"J. Chem. Eng. Data"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib6","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1186\/s13321-020-00456-1","article-title":"An open source chemical structure curation pipeline using RDKit","volume":"12","author":"Bento","year":"2020","journal-title":"J. Chemin.."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib7","doi-asserted-by":"crossref","first-page":"4029","DOI":"10.1038\/ncomms5029","article-title":"Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action","volume":"5","author":"Birth","year":"2014","journal-title":"Nat. Commun."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib8","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1186\/s12936-022-04148-z","article-title":"A single point mutation in the Plasmodium falciparum 3\u2032\u20135\u2032 exonuclease does not alter piperaquine susceptibility","volume":"21","author":"Boonyalai","year":"2022","journal-title":"Malar. J."},{"key":"10.1016\/j.compbiolchem.2026.108956_bib9","unstructured":"Case, D.A. and A. H. M. and B. K. and B.-S. I. Y. and B. J. T. and B. S. R. and C. D. S. and C. I. T. E. and C. (2023). Amber (S. F. University of California, Ed.). \u3008https:\/\/books.google.fr\/books?hl=fr&lr=&id=F1rGEAAAQBAJ&oi=fnd&pg=PA5&dq=Case,+D.A.,+Aktulga,+H.M.,+Belfon,+K.,+Ben-Shalom,+I.Y.,+Berryman,+J.T.,+Brozell,+S.R.,+Cerutti,+D.S.,+Cheatham,+T.E.,+Cisneros,+G.A.,+Cruzeiro,+V.W.D.,+2021.+Amber+2021.+University+of+California,+San+Francisco.&ots=4M7XkhR1vo&sig=RyAIhiawP5wgTVLUVGOAqODUfXA#v=onepage&q&f=false\u3009."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib10","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1186\/s12906-022-03531-2","article-title":"Evaluation of the antimalarial activity and toxicity of Mahanil-Tang-Thong formulation and its plant ingredients","volume":"22","author":"Chaniad","year":"2022","journal-title":"BMC Complement. Med. Ther."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib11","doi-asserted-by":"crossref","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"issue":"11\u201312","key":"10.1016\/j.compbiolchem.2026.108956_bib12","article-title":"Treatment of leachate from the technical landfill centre a\u00efn defla (Algeria) by oxidation and biosorption process","author":"Feraoun","year":"2021","journal-title":"Kem. U. Ind."},{"key":"10.1016\/j.compbiolchem.2026.108956_bib13","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1016\/j.sajb.2025.10.050","article-title":"Comparative extraction, phytochemical profiling, antioxidant, anti-inflammatory, and molecular docking evaluation of Thymus vulgaris L. extracts obtained by ultrasound-assisted and maceration techniques","volume":"187","author":"Feraoun","year":"2025","journal-title":"South Afr. J. Bot."},{"issue":"13","key":"10.1016\/j.compbiolchem.2026.108956_bib14","doi-asserted-by":"crossref","first-page":"5231","DOI":"10.1021\/jm400282d","article-title":"Quinoline drug\u2013heme interactions and implications for antimalarial cytostatic versus cytocidal activities","volume":"56","author":"Gorka","year":"2013","journal-title":"J. Med. Chem."},{"issue":"7\u20138","key":"10.1016\/j.compbiolchem.2026.108956_bib15","first-page":"355","article-title":"Artificial neural network models for prediction of density and kinematic viscosity of different systems of biofuels and their blends with diesel fuel. comparative analysis","volume":"69","author":"Hamadache","year":"2020","journal-title":"Kem. U. Ind."},{"issue":"7\u20138","key":"10.1016\/j.compbiolchem.2026.108956_bib16","first-page":"369","article-title":"Preventive Activity of Giner ( Zingiber officinale) Against Myelotoxicity and Hepatotoxicity Induced by Cyclohexatriene and Identification of the Most Active Compounds by GC-MS","volume":"70","author":"Hanini","year":"2021","journal-title":"Kem. U. Ind."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.108956_bib17","doi-asserted-by":"crossref","first-page":"2183","DOI":"10.3390\/molecules28052183","article-title":"Molecular simulation study on the interaction between porcine CR1-like and C3b","volume":"28","author":"Hou","year":"2023","journal-title":"Molecules"},{"issue":"D1","key":"10.1016\/j.compbiolchem.2026.108956_bib18","doi-asserted-by":"crossref","first-page":"D1373","DOI":"10.1093\/nar\/gkac956","article-title":"PubChem 2023 update","volume":"51","author":"Kim","year":"2023","journal-title":"Nucleic Acids Res."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.108956_bib19","first-page":"5065","article-title":"Predicting pesticide LC50 toxicity using convolutional neural networks and dragonfly-support vector machine methods with quantitative structure-activity relationship and 2D molecular fingerprints: a case study on oncorhynchus mykiss","volume":"55","author":"Mahtal","year":"2025","journal-title":"Chem. Afr."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.108956_bib20","doi-asserted-by":"crossref","DOI":"10.1002\/wcms.1606","article-title":"Software update: The <scp>ORCA<\/scp> program system\u2014Version 5.0","volume":"12","author":"Neese","year":"2022","journal-title":"WIREs Comput. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2026.108956_bib21","doi-asserted-by":"crossref","DOI":"10.11648\/j.mc.20231101.12","article-title":"Molecular docking of the inhibitory activities of selected phytochemicals in artemisia afra against NADH-ubiquinone oxidoreductase of plasmodium falciparum (PfNDH2)","author":"Olubunmi Adeboye","year":"2023","journal-title":"Mod. Chem."},{"key":"10.1016\/j.compbiolchem.2026.108956_bib22","first-page":"1","article-title":"Dragonfly algorithm\u2013support vector machine approach for prediction the optical properties of blood","author":"Omari","year":"2023","journal-title":"Comput. Methods Biomech. Biomed. Eng."},{"issue":"26","key":"10.1016\/j.compbiolchem.2026.108956_bib23","doi-asserted-by":"crossref","first-page":"7512","DOI":"10.1021\/ja00364a005","article-title":"Absolute hardness: companion parameter to absolute electronegativity","volume":"105","author":"Parr","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.108956_bib24","doi-asserted-by":"crossref","first-page":"136","DOI":"10.1016\/j.sajb.2022.11.041","article-title":"Glandular trichomes of Coleus amboinicus Lour. and the effect of developmental stage on leaf headspace volatile composition","volume":"152","author":"Pinheiro","year":"2023","journal-title":"South Afr. J. Bot."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib25","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1007\/s40203-017-0026-0","article-title":"QSAR modeling, docking and ADMET studies for exploration of potential anti-malarial compounds against Plasmodium falciparum","volume":"5","author":"Qidwai","year":"2017","journal-title":"Silico Pharmacol."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.108956_bib26","doi-asserted-by":"crossref","first-page":"4713","DOI":"10.1021\/acsomega.8b00462","article-title":"Prediction of compound profiling matrices using machine learning","volume":"3","author":"Rodr\u00edguez-P\u00e9rez","year":"2018","journal-title":"ACS Omega"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib27","doi-asserted-by":"crossref","first-page":"7","DOI":"10.3831\/KPI.2016.19.001","article-title":"Anti-malarial drug design by targeting apicoplasts: new perspectives","volume":"19","author":"Sadhukhan","year":"2016","journal-title":"J. Pharmacopunct."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.108956_bib28","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. Comput. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.108956_bib29","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1145\/2786984.2786995","article-title":"Scikit-learn","volume":"19","author":"Varoquaux","year":"2015","journal-title":"GetMobile Mob. Comput. Commun."},{"key":"10.1016\/j.compbiolchem.2026.108956_bib30","unstructured":"WHO Malaria Policy Advisory Group (MPAG) Meeting, October 2022. (2022). \u3008https:\/\/books.google.com\/books\/about\/WHO_Malaria_Policy_Advisory_Group_MPAG_m.html?hl=fr&id=In0OEQAAQBAJ\u3009."},{"issue":"Number 7","key":"10.1016\/j.compbiolchem.2026.108956_bib31","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. Comput. Chem."},{"issue":"19","key":"10.1016\/j.compbiolchem.2026.108956_bib32","doi-asserted-by":"crossref","first-page":"14274","DOI":"10.3390\/su151914274","article-title":"The blue tansy essential oil\u2013petra\/osiris\/molinspiration (POM) analyses and prediction of its corrosion inhibition performance based on chemical composition","volume":"15","author":"Zriouel","year":"2023","journal-title":"Sustainability"}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126000812?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126000812?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T07:44:50Z","timestamp":1778053490000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126000812"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8]]},"references-count":32,"alternative-id":["S1476927126000812"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.108956","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Anti-malarial evaluation of some bioactive plant compounds: An integrated computational approach combining QSAR and molecular docking","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.108956","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108956"}}