{"id":"https://openalex.org/W4200322521","doi":"https://doi.org/10.1109/bibe52308.2021.9635280","title":"Toxicity, structural analysis, and molecular docking studies of selected isonicotinohydrazide analogs","display_name":"Toxicity, structural analysis, and molecular docking studies of selected isonicotinohydrazide analogs","publication_year":2021,"publication_date":"2021-10-25","ids":{"openalex":"https://openalex.org/W4200322521","doi":"https://doi.org/10.1109/bibe52308.2021.9635280"},"language":"en","primary_location":{"id":"doi:10.1109/bibe52308.2021.9635280","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibe52308.2021.9635280","pdf_url":null,"source":{"id":"https://openalex.org/S4363608533","display_name":"2021 IEEE 21st International Conference on Bioinformatics and Bioengineering (BIBE)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"conference"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2021 IEEE 21st International Conference on Bioinformatics and Bioengineering (BIBE)","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5029195962","display_name":"Aleksandra Raki\u0107","orcid":"https://orcid.org/0000-0003-1489-6373"},"institutions":[{"id":"https://openalex.org/I4068193","display_name":"University of Belgrade","ror":"https://ror.org/02qsmb048","country_code":"RS","type":"education","lineage":["https://openalex.org/I4068193"]}],"countries":["RS"],"is_corresponding":true,"raw_author_name":"Aleksandra Rakic","raw_affiliation_strings":["University of Belgrade,Faculty of Physical Chemistry,Belgrade,Serbia","Faculty of Physical Chemistry, University of Belgrade, Belgrade, Serbia"],"affiliations":[{"raw_affiliation_string":"University of Belgrade,Faculty of Physical Chemistry,Belgrade,Serbia","institution_ids":["https://openalex.org/I4068193"]},{"raw_affiliation_string":"Faculty of Physical Chemistry, University of Belgrade, Belgrade, Serbia","institution_ids":["https://openalex.org/I4068193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083518353","display_name":"Du\u0161an Dimi\u0107","orcid":"https://orcid.org/0000-0001-8127-5396"},"institutions":[{"id":"https://openalex.org/I4068193","display_name":"University of Belgrade","ror":"https://ror.org/02qsmb048","country_code":"RS","type":"education","lineage":["https://openalex.org/I4068193"]}],"countries":["RS"],"is_corresponding":false,"raw_author_name":"Dusan Dimic","raw_affiliation_strings":["University of Belgrade,Faculty of Physical Chemistry,Belgrade,Serbia","Faculty of Physical Chemistry, University of Belgrade, Belgrade, Serbia"],"affiliations":[{"raw_affiliation_string":"University of Belgrade,Faculty of Physical Chemistry,Belgrade,Serbia","institution_ids":["https://openalex.org/I4068193"]},{"raw_affiliation_string":"Faculty of Physical Chemistry, University of Belgrade, Belgrade, Serbia","institution_ids":["https://openalex.org/I4068193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041173996","display_name":"Jasmina M. Dimitri\u0107 Markovi\u0107","orcid":"https://orcid.org/0000-0003-4796-6251"},"institutions":[{"id":"https://openalex.org/I4068193","display_name":"University of Belgrade","ror":"https://ror.org/02qsmb048","country_code":"RS","type":"education","lineage":["https://openalex.org/I4068193"]}],"countries":["RS"],"is_corresponding":false,"raw_author_name":"Jasmina Dimitric Markovic","raw_affiliation_strings":["University of Belgrade,Faculty of Physical Chemistry,Belgrade,Serbia","Faculty of Physical Chemistry, University of Belgrade, Belgrade, Serbia"],"affiliations":[{"raw_affiliation_string":"University of Belgrade,Faculty of Physical Chemistry,Belgrade,Serbia","institution_ids":["https://openalex.org/I4068193"]},{"raw_affiliation_string":"Faculty of Physical Chemistry, University of Belgrade, Belgrade, Serbia","institution_ids":["https://openalex.org/I4068193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090923981","display_name":"Dejan Milenkovi\u0107","orcid":"https://orcid.org/0000-0001-7083-2257"},"institutions":[{"id":"https://openalex.org/I14245010","display_name":"University of Kragujevac","ror":"https://ror.org/04f7vj627","country_code":"RS","type":"education","lineage":["https://openalex.org/I14245010"]}],"countries":["RS"],"is_corresponding":false,"raw_author_name":"Dejan Milenkovic","raw_affiliation_strings":["Institute for Information Technologies, University of Kragujevac,Kragujevac,Serbia","Institute for Information Technologies, University of Kragujevac, Kragujevac, Serbia"],"affiliations":[{"raw_affiliation_string":"Institute for Information Technologies, University of Kragujevac,Kragujevac,Serbia","institution_ids":["https://openalex.org/I14245010"]},{"raw_affiliation_string":"Institute for Information Technologies, University of Kragujevac, Kragujevac, Serbia","institution_ids":["https://openalex.org/I14245010"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077823854","display_name":"Zoran Markovi\u0107","orcid":"https://orcid.org/0000-0001-5964-049X"},"institutions":[{"id":"https://openalex.org/I14245010","display_name":"University of Kragujevac","ror":"https://ror.org/04f7vj627","country_code":"RS","type":"education","lineage":["https://openalex.org/I14245010"]}],"countries":["RS"],"is_corresponding":false,"raw_author_name":"Zoran Markovic","raw_affiliation_strings":["Institute for Information Technologies, University of Kragujevac,Kragujevac,Serbia","Institute for Information Technologies, University of Kragujevac, Kragujevac, Serbia"],"affiliations":[{"raw_affiliation_string":"Institute for Information Technologies, University of Kragujevac,Kragujevac,Serbia","institution_ids":["https://openalex.org/I14245010"]},{"raw_affiliation_string":"Institute for Information Technologies, University of Kragujevac, Kragujevac, Serbia","institution_ids":["https://openalex.org/I14245010"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5029195962"],"corresponding_institution_ids":["https://openalex.org/I4068193"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.41566265,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"c53","issue":null,"first_page":"1","last_page":"6"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T10274","display_name":"Synthesis and biological activity","score":0.9994000196456909,"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"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.9987999796867371,"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"}},{"id":"https://openalex.org/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.9976999759674072,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.8344231843948364},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6353687047958374},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5693247318267822},{"id":"https://openalex.org/keywords/moiety","display_name":"Moiety","score":0.4454864263534546},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4219846725463867},{"id":"https://openalex.org/keywords/ecotoxicity","display_name":"Ecotoxicity","score":0.4135645925998688},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.36699554324150085},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.14096099138259888}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8344231843948364},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6353687047958374},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5693247318267822},{"id":"https://openalex.org/C2776568683","wikidata":"https://www.wikidata.org/wiki/Q23005640","display_name":"Moiety","level":2,"score":0.4454864263534546},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4219846725463867},{"id":"https://openalex.org/C46797941","wikidata":"https://www.wikidata.org/wiki/Q5333900","display_name":"Ecotoxicity","level":3,"score":0.4135645925998688},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.36699554324150085},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.14096099138259888},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/bibe52308.2021.9635280","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bibe52308.2021.9635280","pdf_url":null,"source":{"id":"https://openalex.org/S4363608533","display_name":"2021 IEEE 21st International Conference on Bioinformatics and Bioengineering (BIBE)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"conference"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2021 IEEE 21st International Conference on Bioinformatics and Bioengineering (BIBE)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8100000023841858,"display_name":"Life below water","id":"https://metadata.un.org/sdg/14"}],"awards":[{"id":"https://openalex.org/G1492881476","display_name":null,"funder_award_id":"451-03-9/2021-14/200378,51-03-09/2021-14/200122","funder_id":"https://openalex.org/F4320322729","funder_display_name":"Ministarstvo Prosvete, Nauke i Tehnolo\u0161kog Razvoja"}],"funders":[{"id":"https://openalex.org/F4320322729","display_name":"Ministarstvo Prosvete, Nauke i Tehnolo\u0161kog Razvoja","ror":"https://ror.org/01znas443"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":5,"referenced_works":["https://openalex.org/W1996352794","https://openalex.org/W2060347030","https://openalex.org/W2105668062","https://openalex.org/W2115187133","https://openalex.org/W2134967712"],"related_works":["https://openalex.org/W2341554063","https://openalex.org/W2762656338","https://openalex.org/W3023440070","https://openalex.org/W4322153970","https://openalex.org/W2964739422","https://openalex.org/W2394402438","https://openalex.org/W2397429919","https://openalex.org/W2607323794","https://openalex.org/W1523573497","https://openalex.org/W1968571103"],"abstract_inverted_index":{"The":[0,34,53,70,90,113,131],"isonicotinohydrazide":[1,18],"moiety":[2],"is":[3,140],"a":[4,141],"common":[5],"structural":[6],"motif":[7],"of":[8,26,36,46,59,85,99,109,137,143],"the":[9,24,30,42,50,57,65,82,105,144],"biologically":[10],"active":[11],"compounds":[12,38,61,101,120,139],"with":[13],"pronounced":[14],"therapeutic":[15],"effects.":[16],"Four":[17],"analogs":[19],"were":[20,39,62,79,88,102],"investigated":[21],"to":[22],"elucidate":[23],"importance":[25],"various":[27],"substituents":[28,87],"on":[29,49],"predicted":[31,103],"biological":[32],"activity.":[33],"structures":[35],"these":[37,60,100,119,138],"optimized":[40],"at":[41],"M06-2X16-311++G(d,":[43],"p)":[44],"level":[45],"theory":[47],"based":[48],"crystallographic":[51],"structures.":[52],"intermolecular":[54],"interactions":[55,84],"governing":[56],"stability":[58],"analyzed":[63],"by":[64,104],"Natural":[66],"Bond":[67],"Orbital":[68],"theory.":[69],"molecular":[71],"docking":[72],"studies":[73],"towards":[74,125],"Cyclin-Dependent":[75],"Kinase":[76],"2":[77],"(CDK2)":[78],"performed":[80],"and":[81,95,107,128,135],"specific":[83],"present":[86,145],"described.":[89],"absorption,":[91],"distribution,":[92],"metabolism,":[93],"excretion,":[94],"toxicity":[96,134],"(ADMET)":[97],"properties":[98],"SWISSADME":[106],"Prediction":[108],"Toxicity":[110],"(ProTox-II)":[111],"webservers.":[112],"ecotoxicity":[114],"study":[115],"also":[116],"showed":[117],"that":[118],"might":[121],"be":[122],"potentially":[123],"toxic":[124],"fish,":[126],"daphnia,":[127],"green":[129],"algae.":[130],"similarity":[132],"in":[133],"reactivity":[136],"consequence":[142],"substituents.":[146]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
