{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T21:54:42Z","timestamp":1791323682163,"version":"4.3.1"},"reference-count":59,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"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":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2027,2]]},"DOI":"10.1016\/j.compbiolchem.2026.109455","type":"journal-article","created":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T15:53:24Z","timestamp":1790783604000},"page":"109455","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["Synthesis, DFT, molecular docking, and insecticidal evaluation of new pyrazole-thiazole hydrazones derivatives against Tribolium castaneum"],"prefix":"10.1016","volume":"126","author":[{"given":"Aml M.","family":"El-Tantawy","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Magdy Y.","family":"Abd elaal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed R.","family":"Fouad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"family":"Nagwa M. A. Al-Nagar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ibrahim","family":"Khater","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed T.","family":"Elhendawy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marwa M.","family":"Metwally","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ghada E.","family":"Abdel-Ghani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.109455_bib1","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2023.135290","article-title":"Synthesis, DFT studies, and cytotoxicity against (HepG-2) of some hetero furan-hydrazide derivatives","volume":"1283","author":"Abd El Ghani","year":"2023","journal-title":"J. Mol. Struct."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109455_bib2","doi-asserted-by":"crossref","first-page":"683","DOI":"10.5267\/j.ccl.2024.5.002","article-title":"Synthesis, spectral characterization and molecular docking studies of some thiocarbohydrazide-based Schiff bases with pyrazole moiety as potential anti-inflammatory agents","volume":"13","author":"Abd Ul-Malik","year":"2024","journal-title":"Curr. Chem. Lett."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109455_bib3","doi-asserted-by":"crossref","DOI":"10.1016\/j.jece.2023.110839","article-title":"Environmentally green synthesis and characterization of some novel bioactive pyrimidines with excellent bioefficacy and safety profile towards soil organisms","volume":"11","author":"Abdel-Raheem","year":"2023","journal-title":"J. Environ. Chem. Eng."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109455_bib4","first-page":"154","article-title":"Toxicity of certain insecticides against different stages of cotton leafworm, spodoptera littoralis (Boisd.)","volume":"56","author":"Abo El-Maged","year":"2025","journal-title":"Assiut J. Agric. Sci."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109455_bib5","doi-asserted-by":"crossref","first-page":"681","DOI":"10.3390\/toxics13080681","article-title":"Mechanisms and genetic drivers of resistance of insect pests to insecticides and approaches to its control","volume":"13","author":"Al Naggar","year":"2025","journal-title":"Toxics"},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109455_bib6","doi-asserted-by":"crossref","first-page":"77","DOI":"10.2174\/1573407218666220303100501","article-title":"Pharmacological significance of synthetic bioactive thiazole derivatives","volume":"18","author":"Amin","year":"2022","journal-title":"Curr. Bioact. Compd."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109455_bib7","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.3390\/su16031055","article-title":"Phytochemical characterization of callistemon lanceolatus leaf essential oils and their application as sustainable stored grain protectants against major storage insect pests","volume":"16","author":"Ankitha","year":"2024","journal-title":"Sustainability"},{"issue":"13","key":"10.1016\/j.compbiolchem.2026.109455_bib8","doi-asserted-by":"crossref","first-page":"3994","DOI":"10.3390\/molecules27133994","article-title":"Thiazole: a versatile standalone moiety contributing to the development of various drugs and biologically active agents","volume":"27","author":"Arshad","year":"2022","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2026.109455_bib9","doi-asserted-by":"crossref","first-page":"11","DOI":"10.55126\/ijzab.2023.v08.i02.002","article-title":"Red flour beetle, Tribolium castaneum (Herbst): biology and management","volume":"8","author":"Chaubey","year":"2023","journal-title":"Int. J. Zool. Appl. Biosci."},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109455_bib10","doi-asserted-by":"crossref","first-page":"6231","DOI":"10.1021\/acs.jafc.4c09156","article-title":"Discovery of novel pyrazole\/thiazole derivatives containing cyano\/thiocyanato groups as fungicide candidates","volume":"73","author":"Dai","year":"2025","journal-title":"J. Agric. Food Chem."},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109455_bib11","doi-asserted-by":"crossref","first-page":"6231","DOI":"10.1021\/acs.jafc.4c09156","article-title":"Discovery of novel pyrazole\/thiazole derivatives containing cyano\/thiocyanato groups as fungicide candidates","volume":"73","author":"Dai","year":"2025","journal-title":"J. Agric. Food Chem."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109455_bib12","doi-asserted-by":"crossref","first-page":"bbad047","DOI":"10.1093\/bib\/bbad047","article-title":"Dockey: a modern integrated tool for large-scale molecular docking and virtual screening","volume":"24","author":"Du","year":"2023","journal-title":"Brief. Bioinforma."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib13","doi-asserted-by":"crossref","DOI":"10.1016\/j.cclet.2025.110912","article-title":"Pyrazole derivatives: recent advances in discovery and development of pesticides","author":"Du","year":"2025","journal-title":"Chin. Chem. Lett."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib14","doi-asserted-by":"crossref","DOI":"10.1016\/j.cclet.2025.110912","article-title":"Pyrazole derivatives: recent advances in discovery and development of pesticides","author":"Du","year":"2025","journal-title":"Chin. Chem. Lett."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib15","doi-asserted-by":"crossref","DOI":"10.13057\/asianjagric\/g070103","article-title":"Assessment of the acute toxicity of agrochemicals on earthworm (Aporrectodea caliginosa) using filter paper contact and soil mixing tests","volume":"7","author":"EL-aswad","year":"2023","journal-title":"Asian J. Agric."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109455_bib16","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1134\/S1068162024030282","article-title":"Insecticidal evaluation, molecular docking, and structure-activity relationship study of some synthesized thiazole-owing hydrazone derivatives against Spodoptera frugiperda under laboratory conditions","volume":"50","author":"El-Gaby","year":"2024","journal-title":"Russ. J. Bioorg. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib17","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2024.140004","article-title":"Synthesis, anticancer activity, molecular docking, ADMET analysis and dynamic simulations of a novel series of thiazole derivatives based on furan-2-carbaldehyde thiosemicarbazone","volume":"1322","author":"El-kasabi","year":"2025","journal-title":"J. Mol. Struct."},{"issue":"23","key":"10.1016\/j.compbiolchem.2026.109455_bib18","doi-asserted-by":"crossref","first-page":"2821","DOI":"10.1080\/17568919.2025.2575750","article-title":"Design, synthesis, in silico studies, molecular docking, ADMET and anticancer activity of novel N-substituted-4-pyrazole derivatives","volume":"17","author":"El-Kasabi","year":"2025","journal-title":"Future Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib19","first-page":"1","article-title":"Synthesis and biological evaluation of rationally designed pyrazoles as insecticidal agents","author":"Fatima","year":"2025","journal-title":"Mol. Divers."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib20","series-title":"Probit analysis","first-page":"633","article-title":"A statistical treatment of the sigmoid response curve","author":"Finney","year":"1971"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib21","doi-asserted-by":"crossref","first-page":"185","DOI":"10.5267\/j.ccl.2022.8.006","article-title":"Toxicity of atrazine and metribuzin herbicides on earthworms (Aporrectodea caliginosa) by filter paper contact and soil mixing techniques","volume":"12","author":"Fouad","year":"2023","journal-title":"Curr. Chem. Lett."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib22","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","article-title":"Avogadro: an advanced semantic chemical editor, visualization, and analysis platform","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Chemin.-."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib23","first-page":"1","article-title":"Flavonol derivatives containing pyrazole oxime ether: design, synthesis, and anti-TMV activity","author":"Hu","year":"2025","journal-title":"Mol. Divers."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib24","doi-asserted-by":"crossref","first-page":"112","DOI":"10.37256\/fse.5120243633","article-title":"Application of two ocimum species powders in the control of red flour beetles, tribolium castaneum herbst (Coleoptera: Tenebronidae), during wheat grain storage","author":"Ileke","year":"2024","journal-title":"Food Sci. Eng."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109455_bib25","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1016\/j.bmc.2015.12.014","article-title":"Synthetic approaches to the 2010\u20132014 new agrochemicals","volume":"24","author":"Jeanmart","year":"2016","journal-title":"Bioorg. & Med. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib26","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1186\/s13227-022-00201-9","article-title":"The red flour beetle T. castaneum: elaborate genetic toolkit and unbiased large scale RNAi screening to study insect biology and evolution","volume":"13","author":"Klingler","year":"2022","journal-title":"EvoDevo"},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109455_bib27","doi-asserted-by":"crossref","first-page":"919","DOI":"10.1080\/03639045.2021.1952216","article-title":"Potential alternatives to current cholinesterase inhibitors: an in silico drug repurposing approach","volume":"47","author":"Kundu","year":"2021","journal-title":"Drug. Dev. Ind. Pharm."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib28","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1146\/annurev-ento-010814-020828","article-title":"Insecticide resistance in mosquitoes: impact, mechanisms, and research directions","volume":"60","author":"Liu","year":"2015","journal-title":"Annu. Rev. Entomol."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib29","article-title":"Design, synthesis, herbicidal activity evaluation, and molecular docking of novel cyclohexenone derivatives containing pyrazole group as potential HPPD inhibitors","author":"Liu","year":"2025","journal-title":"Pest. Manag. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib30","first-page":"1101","article-title":"Pesticide toxicity: a mechanistic approach","volume":"17","author":"Lushchak","year":"2018","journal-title":"EXCLI J."},{"issue":"23","key":"10.1016\/j.compbiolchem.2026.109455_bib31","doi-asserted-by":"crossref","first-page":"14525","DOI":"10.1039\/D2CP00464J","article-title":"Comparative assessment of QM-based and MM-based models for prediction of protein\u2013ligand binding affinity trends","volume":"24","author":"Maier","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib32","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s11356-022-24057-7","article-title":"Evolution of plant protection active substances in Europe: the disappearance of chemicals in favour of biocontrol agents","volume":"30","author":"Marchand","year":"2023","journal-title":"Environ. Sci. Pollut. Res."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib33","first-page":"134","article-title":"Biological control of beetle pests of stored grain and field crops","author":"Martynov","year":"2019","journal-title":"Curr. Probl. Agrar. Ind. Ukr."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109455_bib34","first-page":"995","article-title":"Effect of malathion and plant extracts on seed quality of some wheat varieties (Triticum aestivum, L.) during storage","volume":"2","author":"Mersal","year":"2011","journal-title":"J. Plant. Prod."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib35","doi-asserted-by":"crossref","DOI":"10.1002\/cbdv.202403450","article-title":"Functionalized pyrazole: synthesis, DFT calculation, molecular docking studies, and insecticidal evaluation of some new pyrazole derivatives against the cotton leafworm, spodoptera littoralis (Boisd.)","author":"Mohamed","year":"2025","journal-title":"Chem. & Biodivers."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib36","doi-asserted-by":"crossref","DOI":"10.1002\/cbdv.202403450","article-title":"Functionalized pyrazole: synthesis, DFT calculation, molecular docking studies, and insecticidal evaluation of some new pyrazole derivatives against the cotton leafworm, spodoptera littoralis (Boisd.)","author":"Mohamed","year":"2025","journal-title":"Chem. & Biodivers."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib37","doi-asserted-by":"crossref","DOI":"10.1021\/acs.jafc.5c08311","article-title":"Design, synthesis, and biological activity of novel thiazole sulfonamide derivatives as potent fungicide candidates against sclerotinia sclerotiorum","author":"Ni","year":"2025","journal-title":"J. Agric. Food Chem."},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109455_bib38","doi-asserted-by":"crossref","first-page":"780","DOI":"10.3390\/insects12090780","article-title":"Insect epigenetic mechanisms facing anthropogenic-derived contamination, an overview","volume":"12","author":"Olivares-Castro","year":"2021","journal-title":"Insects"},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109455_bib39","doi-asserted-by":"crossref","first-page":"939","DOI":"10.1007\/s11030-021-10205-7","article-title":"Vitamin C and vitamin D3 show strong binding with the amyloidogenic region of G555F mutant of fibrinogen A alpha-chain associated with renal amyloidosis:Proposed possible therapeutic intervention","volume":"26","author":"Pande","year":"2022","journal-title":"Mol. Divers."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109455_bib40","doi-asserted-by":"crossref","first-page":"1819","DOI":"10.1111\/j.1742-4658.2005.04604.x","article-title":"Short hydrogen bonds in proteins","volume":"272","author":"Rajagopal","year":"2005","journal-title":"FEBS J."},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109455_bib41","doi-asserted-by":"crossref","first-page":"335","DOI":"10.3390\/ph18030335","article-title":"Synthesis, anti-inflammatory, and molecular docking studies of new heterocyclic derivatives comprising pyrazole, pyridine, and\/or pyran moieties","volume":"18","author":"Reheim","year":"2025","journal-title":"Pharmaceuticals"},{"issue":"3","key":"10.1016\/j.compbiolchem.2026.109455_bib42","doi-asserted-by":"crossref","first-page":"335","DOI":"10.3390\/ph18030335","article-title":"Synthesis, anti-inflammatory, and molecular docking studies of new heterocyclic derivatives comprising pyrazole, pyridine, and\/or pyran moieties","volume":"18","author":"Reheim","year":"2025","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.compbiolchem.2026.109455_bib43","doi-asserted-by":"crossref","first-page":"2318","DOI":"10.1109\/ACCESS.2021.3137671","article-title":"Developing docker and docker-compose specifications: a developers\u2019 survey","volume":"10","author":"Reis","year":"2021","journal-title":"Ieee Access."},{"issue":"29","key":"10.1016\/j.compbiolchem.2026.109455_bib44","doi-asserted-by":"crossref","first-page":"3554","DOI":"10.2174\/1381612826666200513113140","article-title":"Tribolium castaneum: a model for investigating the mode of action of insecticides and mechanisms of resistance","volume":"26","author":"R\u00f6sner","year":"2020","journal-title":"Curr. Pharm. Des."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib45","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1186\/s13065-019-0632-5","article-title":"Design, efficient synthesis and molecular docking of some novel thiazolyl-pyrazole derivatives as anticancer agents","volume":"13","author":"Sayed","year":"2019","journal-title":"BMC Chem."},{"issue":"5","key":"10.1016\/j.compbiolchem.2026.109455_bib46","article-title":"The fPyMOLg molecular graphics system","volume":"2","author":"Schrodinger","year":"2021","journal-title":"version"},{"key":"10.1016\/j.compbiolchem.2026.109455_bib47","series-title":"Insecticides-impact and benefits of its use for humanity.","article-title":"Review of insecticide resistance and its underlying mechanisms in Tribolium castaneum","author":"Shamjana","year":"2021"},{"issue":"14","key":"10.1016\/j.compbiolchem.2026.109455_bib48","doi-asserted-by":"crossref","first-page":"6540","DOI":"10.1021\/acs.macromol.4c01064","article-title":"Benzo [1, 2-b: 4, 5-b\u2032] dithiophenedimides as an electron-deficient building block for n-type polymer semiconductors","volume":"57","author":"Shangguan","year":"2024","journal-title":"Macromolecules"},{"key":"10.1016\/j.compbiolchem.2026.109455_bib49","first-page":"1","article-title":"New pyrazolyl pyrazole\u2013thiazole hybrids: synthesis, spectral, antimicrobial analysis and molecular docking studies","author":"Shrimandilkar","year":"2025","journal-title":"J. Iran. Chem. Soc."},{"issue":"16","key":"10.1016\/j.compbiolchem.2026.109455_bib50","doi-asserted-by":"crossref","first-page":"4835","DOI":"10.3390\/molecules26164835","article-title":"Plant-derived pesticides as an alternative to pest management and sustainable agricultural production: prospects, applications and challenges","volume":"26","author":"Souto","year":"2021","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2026.109455_bib51","article-title":"Time-dependent toxicity of neonicotinoids and other toxicants: implications for a new approach to risk assessment","author":"Tennekes","year":"2011","journal-title":"J. Environ. & Anal. Toxicol."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib52","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2025.141706","article-title":"Synthesis, characterization, and antibacterial activity of novel pyrazole derivatives","volume":"1332","author":"Vashisht","year":"2025","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib53","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2025.141706","article-title":"Synthesis, characterization, and antibacterial activity of novel pyrazole derivatives","volume":"1332","author":"Vashisht","year":"2025","journal-title":"J. Mol. Struct."},{"issue":"13","key":"10.1016\/j.compbiolchem.2026.109455_bib54","doi-asserted-by":"crossref","first-page":"2463","DOI":"10.1002\/jcc.21538","article-title":"Molecular docking studies of selected tricyclic and quinone derivatives on trypanothione reductase of Leishmania infantum","volume":"31","author":"Venkatesan","year":"2010","journal-title":"J. Comput. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib55","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1002\/ps.8410","article-title":"Design, synthesis and structure\u2013activity relationship of novel pyrazole-4-carboxamide derivatives","volume":"81","author":"Wang","year":"2025","journal-title":"Pest. Manag. Sci."},{"issue":"27","key":"10.1016\/j.compbiolchem.2026.109455_bib56","doi-asserted-by":"crossref","first-page":"15077","DOI":"10.1021\/acs.jafc.4c02096","article-title":"Recent research progress in oxime insecticides and perspectives for the future","volume":"72","author":"Wang","year":"2024","journal-title":"J. Agric. Food Chem."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109455_bib57","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1016\/j.aac.2023.04.001","article-title":"Design, synthesis and biological evaluation of thiazole and imidazo [1, 2-a] pyridine derivatives containing a hydrazone substructure as potential agrochemicals","volume":"2","author":"Yao","year":"2023","journal-title":"Adv. Agrochem."},{"key":"10.1016\/j.compbiolchem.2026.109455_bib58","doi-asserted-by":"crossref","first-page":"4849","DOI":"10.1016\/j.csbj.2023.09.024","article-title":"CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses","volume":"21","author":"Yekeen","year":"2023","journal-title":"Comput. Struct. Biotechnol. J."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109455_bib59","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/j.aac.2022.12.003","article-title":"Synthesis and perspective of organosulfur chemicals in agrochemicals","volume":"2","author":"Yu","year":"2023","journal-title":"Adv. Agrochem."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005827?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005827?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T21:49:24Z","timestamp":1791323364000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126005827"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,2]]},"references-count":59,"alternative-id":["S1476927126005827"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109455","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2027,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Synthesis, DFT, molecular docking, and insecticidal evaluation of new pyrazole-thiazole hydrazones derivatives against Tribolium castaneum","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109455","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":"109455"}}