{"id":"https://openalex.org/W4415846816","doi":"https://doi.org/10.1007/s10822-025-00699-w","title":"Exploring the toxicity of fluoxastrobin: a combined computational and experimental approach","display_name":"Exploring the toxicity of fluoxastrobin: a combined computational and experimental approach","publication_year":2025,"publication_date":"2025-11-04","ids":{"openalex":"https://openalex.org/W4415846816","doi":"https://doi.org/10.1007/s10822-025-00699-w","pmid":"https://pubmed.ncbi.nlm.nih.gov/41186762"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-025-00699-w","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00699-w","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063547926","display_name":"Sibel \u00c7elik","orcid":"https://orcid.org/0000-0002-4852-3826"},"institutions":[{"id":"https://openalex.org/I204483917","display_name":"Ahi Evran University","ror":"https://ror.org/05rrfpt58","country_code":"TR","type":"education","lineage":["https://openalex.org/I204483917"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Sibel \u00c7elik","raw_affiliation_strings":["Vocational School of Health Services, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey"],"affiliations":[{"raw_affiliation_string":"Vocational School of Health Services, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey","institution_ids":["https://openalex.org/I204483917"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015078662","display_name":"Selin \u00d6zkan-Kotilo\u011flu","orcid":"https://orcid.org/0000-0002-2262-5613"},"institutions":[{"id":"https://openalex.org/I149218525","display_name":"Ankara University","ror":"https://ror.org/01wntqw50","country_code":"TR","type":"education","lineage":["https://openalex.org/I149218525"]},{"id":"https://openalex.org/I204483917","display_name":"Ahi Evran University","ror":"https://ror.org/05rrfpt58","country_code":"TR","type":"education","lineage":["https://openalex.org/I204483917"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Selin \u00d6zkan-Kotilo\u011flu","raw_affiliation_strings":["Department of Molecular Biology and Genetics, Faculty of Science and Art, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey. selin.ozkan@ahievran.edu.tr","Institute of Forensic Sciences, Ankara University, Ankara, Turkey. selin.ozkan@ahievran.edu.tr","Department of Molecular Biology and Genetics, Faculty of Science and Art, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey","Institute of Forensic Sciences, Ankara University, Ankara, Turkey"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Biology and Genetics, Faculty of Science and Art, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey. selin.ozkan@ahievran.edu.tr","institution_ids":[]},{"raw_affiliation_string":"Institute of Forensic Sciences, Ankara University, Ankara, Turkey. selin.ozkan@ahievran.edu.tr","institution_ids":[]},{"raw_affiliation_string":"Department of Molecular Biology and Genetics, Faculty of Science and Art, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey","institution_ids":["https://openalex.org/I204483917"]},{"raw_affiliation_string":"Institute of Forensic Sciences, Ankara University, Ankara, Turkey","institution_ids":["https://openalex.org/I149218525"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5120245022","display_name":"Serap Yal\u00e7\u0131n-Azarkan","orcid":null},"institutions":[{"id":"https://openalex.org/I204483917","display_name":"Ahi Evran University","ror":"https://ror.org/05rrfpt58","country_code":"TR","type":"education","lineage":["https://openalex.org/I204483917"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Serap Yal\u00e7\u0131n-Azarkan","raw_affiliation_strings":["Department of Pharmacology, Faculty of Medicine, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Faculty of Medicine, K\u0131r\u015fehir Ahi Evran University, K\u0131r\u015fehir, Turkey","institution_ids":["https://openalex.org/I204483917"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5015078662"],"corresponding_institution_ids":["https://openalex.org/I149218525","https://openalex.org/I204483917"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.34589772,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"39","issue":"2","first_page":"116","last_page":"116"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.1264999955892563,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.1264999955892563,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.1005999967455864,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.09600000083446503,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6195999979972839},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4855000078678131},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.41620001196861267},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.3499000072479248},{"id":"https://openalex.org/keywords/transcription-factor","display_name":"Transcription factor","score":0.33250001072883606},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.32409998774528503},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.3034000098705292},{"id":"https://openalex.org/keywords/ic50","display_name":"IC50","score":0.29989999532699585}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6438000202178955},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6195999979972839},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4855000078678131},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4569000005722046},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.41620001196861267},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4004000127315521},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.37229999899864197},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.35499998927116394},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.3499000072479248},{"id":"https://openalex.org/C86339819","wikidata":"https://www.wikidata.org/wiki/Q407384","display_name":"Transcription factor","level":3,"score":0.33250001072883606},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.32670000195503235},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.32409998774528503},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.3034000098705292},{"id":"https://openalex.org/C2777752497","wikidata":"https://www.wikidata.org/wiki/Q286779","display_name":"IC50","level":3,"score":0.29989999532699585},{"id":"https://openalex.org/C150194340","wikidata":"https://www.wikidata.org/wiki/Q26972","display_name":"Gene expression","level":3,"score":0.2962999939918518},{"id":"https://openalex.org/C63932345","wikidata":"https://www.wikidata.org/wiki/Q422500","display_name":"Nuclear receptor","level":4,"score":0.296099990606308},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.29010000824928284},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2824999988079071},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.28209999203681946},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.2750999927520752},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.2718000113964081},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.2632000148296356},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.26179999113082886}],"mesh":[{"descriptor_ui":"D000073739","descriptor_name":"Strobilurins","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":true},{"descriptor_ui":"D000073739","descriptor_name":"Strobilurins","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":true},{"descriptor_ui":"D000073739","descriptor_name":"Strobilurins","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":true},{"descriptor_ui":"D000073739","descriptor_name":"Strobilurins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000073739","descriptor_name":"Strobilurins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000073739","descriptor_name":"Strobilurins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D005659","descriptor_name":"Fungicides, Industrial","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":true},{"descriptor_ui":"D005659","descriptor_name":"Fungicides, Industrial","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":true},{"descriptor_ui":"D005659","descriptor_name":"Fungicides, Industrial","qualifier_ui":"Q000633","qualifier_name":"toxicity","is_major_topic":true},{"descriptor_ui":"D005659","descriptor_name":"Fungicides, Industrial","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D005659","descriptor_name":"Fungicides, Industrial","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D005659","descriptor_name":"Fungicides, Industrial","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-025-00699-w","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00699-w","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:41186762","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41186762","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W130693014","https://openalex.org/W982580984","https://openalex.org/W1519057404","https://openalex.org/W1969169061","https://openalex.org/W1988877143","https://openalex.org/W1999675628","https://openalex.org/W2024631759","https://openalex.org/W2026592227","https://openalex.org/W2029667189","https://openalex.org/W2033204507","https://openalex.org/W2051767505","https://openalex.org/W2091439890","https://openalex.org/W2104919283","https://openalex.org/W2106859330","https://openalex.org/W2107277218","https://openalex.org/W2125094267","https://openalex.org/W2132525235","https://openalex.org/W2132674033","https://openalex.org/W2151481630","https://openalex.org/W2158534713","https://openalex.org/W2318716890","https://openalex.org/W2441857714","https://openalex.org/W2552584145","https://openalex.org/W2622998555","https://openalex.org/W2745791393","https://openalex.org/W2769159246","https://openalex.org/W2770097569","https://openalex.org/W2801088198","https://openalex.org/W2889037928","https://openalex.org/W2891477819","https://openalex.org/W2900561549","https://openalex.org/W2910423371","https://openalex.org/W2912603065","https://openalex.org/W2938102025","https://openalex.org/W2951788614","https://openalex.org/W2971251261","https://openalex.org/W2990154733","https://openalex.org/W2990312835","https://openalex.org/W2990959265","https://openalex.org/W2995114630","https://openalex.org/W3001862377","https://openalex.org/W3003229919","https://openalex.org/W3036989660","https://openalex.org/W3037940042","https://openalex.org/W3039454759","https://openalex.org/W3093333394","https://openalex.org/W3098266295","https://openalex.org/W3121507948","https://openalex.org/W3127086915","https://openalex.org/W3159874184","https://openalex.org/W3176894613","https://openalex.org/W3180956045","https://openalex.org/W3198058739","https://openalex.org/W4247323151","https://openalex.org/W4396634074"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-11-04T00:00:00"}