{"id":"https://openalex.org/W4402396906","doi":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","title":"Computer models for the prediction of antimicrobial activity of 4-((5-(decylthio)-4-methyl-4h-1,2,4-triazol-3-yl)methyl)morpholine as a potential medicine","display_name":"Computer models for the prediction of antimicrobial activity of 4-((5-(decylthio)-4-methyl-4h-1,2,4-triazol-3-yl)methyl)morpholine as a potential medicine","publication_year":2024,"publication_date":"2024-09-01","ids":{"openalex":"https://openalex.org/W4402396906","doi":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132"},"language":"en","primary_location":{"id":"doi:10.32434/0321-4095-2024-155-4-124-132","doi":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","is_oa":true,"landing_page_url":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","pdf_url":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","source":{"id":"https://openalex.org/S4210233314","display_name":"Voprosy Khimii i Khimicheskoi Tekhnologii","issn_l":"0321-4095","issn":["0321-4095","2413-7987"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Voprosy Khimii i Khimicheskoi Tekhnologii","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5008751002","display_name":"\u041c. \u0412. \u041e\u0433\u043b\u043e\u0431\u043b\u0456\u043d\u0430","orcid":"https://orcid.org/0000-0001-5696-3621","observed_orcids":["https://orcid.org/0000-0001-5696-3621"]},"institutions":[{"id":"https://openalex.org/I103402955","display_name":"Petro Mohyla Black Sea National University","ror":"https://ror.org/00vk44673","country_code":"UA","type":"education","lineage":["https://openalex.org/I103402955"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"M. Ogloblina","raw_affiliation_strings":["Petro Mohyla Black Sea National University , Mykolaiv , Ukraine"],"raw_orcid":"https://orcid.org/0000-0001-5696-3621","affiliations":[{"raw_affiliation_string":"Petro Mohyla Black Sea National University , Mykolaiv , Ukraine","institution_ids":["https://openalex.org/I103402955"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063443521","display_name":"\u0406. V. Bushueva","orcid":"https://orcid.org/0000-0002-5336-3900","observed_orcids":["https://orcid.org/0000-0002-5336-3900"]},"institutions":[{"id":"https://openalex.org/I2802984365","display_name":"Zaporizhzhia State Medical and Pharmaceutical University","ror":"https://ror.org/01pc8e529","country_code":"UA","type":"education","lineage":["https://openalex.org/I2802984365"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"I. Bushuyeva","raw_affiliation_strings":["Zaporizhzhia State Medical and Pharmaceutical University , Zaporizhzhia , Ukraine"],"raw_orcid":"https://orcid.org/0000-0002-5336-3900","affiliations":[{"raw_affiliation_string":"Zaporizhzhia State Medical and Pharmaceutical University , Zaporizhzhia , Ukraine","institution_ids":["https://openalex.org/I2802984365"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073332865","display_name":"\u0412\u043e\u043b\u043e\u0434\u0438\u043c\u0438\u0440 \u0412\u043e\u043b\u043e\u0434\u0438\u043c\u0438\u0440\u043e\u0432\u0438\u0447 \u041f\u0430\u0440\u0447\u0435\u043d\u043a\u043e","orcid":"https://orcid.org/0000-0002-2283-1695","observed_orcids":["https://orcid.org/0000-0002-2283-1695"]},"institutions":[{"id":"https://openalex.org/I2802984365","display_name":"Zaporizhzhia State Medical and Pharmaceutical University","ror":"https://ror.org/01pc8e529","country_code":"UA","type":"education","lineage":["https://openalex.org/I2802984365"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"V. Parchenko","raw_affiliation_strings":["Zaporizhzhia State Medical and Pharmaceutical University , Zaporizhzhia , Ukraine"],"raw_orcid":"https://orcid.org/0000-0002-2283-1695","affiliations":[{"raw_affiliation_string":"Zaporizhzhia State Medical and Pharmaceutical University , Zaporizhzhia , Ukraine","institution_ids":["https://openalex.org/I2802984365"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109779405","display_name":"B. Gutiy","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2801312763","display_name":"Stepan Gzhytskyi National University of Veterinary Medicine and Biotechnologies Lviv","ror":"https://ror.org/042me8y77","country_code":"UA","type":"education","lineage":["https://openalex.org/I2801312763"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"B. Gutiy","raw_affiliation_strings":["Stepan Gzhytskyi National University of Veterinary Medicine and Biotechnologies , Lviv , Ukraine"],"raw_orcid":"https://orcid.org/0000-0002-5971-8776","affiliations":[{"raw_affiliation_string":"Stepan Gzhytskyi National University of Veterinary Medicine and Biotechnologies , Lviv , Ukraine","institution_ids":["https://openalex.org/I2801312763"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019535939","display_name":"V. V. Zazharskyi","orcid":"https://orcid.org/0000-0003-2674-2494","observed_orcids":["https://orcid.org/0000-0003-2674-2494"]},"institutions":[{"id":"https://openalex.org/I3019264281","display_name":"Dnipro State Agrarian and Economic University","ror":"https://ror.org/01s5n0596","country_code":"UA","type":"education","lineage":["https://openalex.org/I3019264281"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"V. Zazharskyi","raw_affiliation_strings":["Dnipro State Agrarian and Economic University , Dnipro , Ukraine"],"raw_orcid":"https://orcid.org/0000-0003-2674-2494","affiliations":[{"raw_affiliation_string":"Dnipro State Agrarian and Economic University , Dnipro , Ukraine","institution_ids":["https://openalex.org/I3019264281"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049064895","display_name":"P. \u041e. Davydenko","orcid":"https://orcid.org/0000-0002-8425-3835","observed_orcids":["https://orcid.org/0000-0002-8425-3835"]},"institutions":[{"id":"https://openalex.org/I3019264281","display_name":"Dnipro State Agrarian and Economic University","ror":"https://ror.org/01s5n0596","country_code":"UA","type":"education","lineage":["https://openalex.org/I3019264281"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"P. Davydenko","raw_affiliation_strings":["Dnipro State Agrarian and Economic University , Dnipro , Ukraine"],"raw_orcid":"https://orcid.org/0000-0002-8425-3835","affiliations":[{"raw_affiliation_string":"Dnipro State Agrarian and Economic University , Dnipro , Ukraine","institution_ids":["https://openalex.org/I3019264281"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014291416","display_name":"\u041e. \u041c. \u041a\u0443\u043b\u0456\u0448\u0435\u043d\u043a\u043e","orcid":"https://orcid.org/0000-0001-6801-2380","observed_orcids":["https://orcid.org/0000-0001-6801-2380"]},"institutions":[{"id":"https://openalex.org/I3019264281","display_name":"Dnipro State Agrarian and Economic University","ror":"https://ror.org/01s5n0596","country_code":"UA","type":"education","lineage":["https://openalex.org/I3019264281"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"O. Kulishenko","raw_affiliation_strings":["Dnipro State Agrarian and Economic University , Dnipro , Ukraine"],"raw_orcid":"https://orcid.org/0000-0001-6801-2380","affiliations":[{"raw_affiliation_string":"Dnipro State Agrarian and Economic University , Dnipro , Ukraine","institution_ids":["https://openalex.org/I3019264281"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.6017,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":{"value":0.68188173,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":96},"biblio":{"volume":null,"issue":"4","first_page":"124","last_page":"132"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9282000064849854,"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":0.9282000064849854,"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.06809999793767929,"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/T12410","display_name":"Structural and Chemical Analysis of Organic and Inorganic Compounds","score":0.0008999999845400453,"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/antimicrobial-activity","display_name":"antimicrobial activity","score":0.7179999947547913},{"id":"https://openalex.org/keywords/multi-target-drug-design","display_name":"multi-target drug design","score":0.640999972820282},{"id":"https://openalex.org/keywords/thymidine-kinase","display_name":"thymidine kinase","score":0.7870000004768372},{"id":"https://openalex.org/keywords/biotin-carboxylase","display_name":"biotin carboxylase","score":0.9990000128746033},{"id":"https://openalex.org/keywords/binding-mode-prediction","display_name":"binding mode prediction","score":0.4269999861717224},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.6470000147819519},{"id":"https://openalex.org/keywords/antibacterial-agents","display_name":"antibacterial agents","score":0.6909999847412109},{"id":"https://openalex.org/keywords/antiviral-agents","display_name":"antiviral agents","score":0.9990000128746033}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.859241247177124},{"id":"https://openalex.org/C2781056017","wikidata":"https://www.wikidata.org/wiki/Q410243","display_name":"Morpholine","level":2,"score":0.8526930809020996},{"id":"https://openalex.org/C4937899","wikidata":"https://www.wikidata.org/wiki/Q68541106","display_name":"Antimicrobial","level":2,"score":0.6678057312965393},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6263129711151123},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5763510465621948},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.5517544150352478},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5435256361961365},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5025207996368408},{"id":"https://openalex.org/C2778565081","wikidata":"https://www.wikidata.org/wiki/Q4407","display_name":"Methyl group","level":3,"score":0.47719892859458923},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.4633038640022278},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4184541404247284},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3918442726135254},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16784486174583435},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0830143392086029},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"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:10.32434/0321-4095-2024-155-4-124-132","doi":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","is_oa":true,"landing_page_url":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","pdf_url":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","source":{"id":"https://openalex.org/S4210233314","display_name":"Voprosy Khimii i Khimicheskoi Tekhnologii","issn_l":"0321-4095","issn":["0321-4095","2413-7987"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Voprosy Khimii i Khimicheskoi Tekhnologii","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.32434/0321-4095-2024-155-4-124-132","doi":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","is_oa":true,"landing_page_url":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","pdf_url":"https://doi.org/10.32434/0321-4095-2024-155-4-124-132","source":{"id":"https://openalex.org/S4210233314","display_name":"Voprosy Khimii i Khimicheskoi Tekhnologii","issn_l":"0321-4095","issn":["0321-4095","2413-7987"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Voprosy Khimii i Khimicheskoi Tekhnologii","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.5683000087738037,"display_name":"Good health and well-being"}],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4402396906.pdf","grobid_xml":"https://content.openalex.org/works/W4402396906.grobid-xml"},"referenced_works_count":11,"referenced_works":["https://openalex.org/W1980969309","https://openalex.org/W2132629607","https://openalex.org/W2169678694","https://openalex.org/W2549248736","https://openalex.org/W2910407454","https://openalex.org/W3011719258","https://openalex.org/W3026588760","https://openalex.org/W3115322209","https://openalex.org/W3181362870","https://openalex.org/W3195153308","https://openalex.org/W4205644221"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W2055137136","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W4385680932"],"abstract_inverted_index":{"The":[0,17,55,118,162],"article":[1],"is":[2,101],"devoted":[3],"to":[4,30,103,170],"the":[5,31,38,62,71,79,143,165,171],"polypharmacological":[6],"profiling":[7],"of":[8,26,37,50,64,82,164,173,181],"4-((5-(decylthio)-4-methyl-4H-1,2,4-triazole-3-yl)methyl)morpholine,":[9,126],"which":[10],"has":[11],"potential":[12,144],"as":[13],"an":[14],"antimicrobial":[15,175],"agent.":[16],"study":[18],"was":[19],"conducted":[20],"using":[21],"15,148":[22],"electronic":[23],"pharmacophore":[24],"models":[25],"organisms,":[27],"ranked":[28],"according":[29],"Tversky":[32],"index.":[33],"A":[34],"detailed":[35],"analysis":[36,167],"compound's":[39],"interactions":[40],"with":[41,52,78,125,134],"selected":[42,76],"enzymes":[43],"showed":[44],"that":[45,97],"4-((5-(decylthio)-4-methyl-4H-1,2,4-triazole-3-yl)methyl)morpholine":[46],"forms":[47],"classical":[48],"types":[49,180],"bonds":[51],"chosen":[53,119],"biotargets.":[54],"key":[56],"amino":[57,138],"acid":[58,139],"residues":[59],"involved":[60],"in":[61,115,148,156,159],"formation":[63],"complexes":[65,77],"were":[66],"also":[67],"identified.":[68],"Based":[69],"on":[70],"binding":[72,123],"profiles":[73],"observed":[74],"for":[75,145],"active":[80],"centers":[81],"thymidine":[83],"kinase":[84],"(4IVR),":[85],"phosphate":[86],"synthase":[87],"(1G6C),":[88],"and":[89,106,112,132,153,158],"biotin":[90],"carboxylase":[91],"(2W6O),":[92],"it":[93],"can":[94],"be":[95],"concluded":[96],"this":[98],"bioactive":[99],"ligand":[100],"likely":[102],"exhibit":[104],"antibacterial":[105],"antiviral":[107],"effects":[108],"by":[109],"inhibiting":[110],"molecular":[111],"biological":[113],"processes":[114],"pathogenic":[116],"organisms.":[117],"targets":[120],"had":[121],"acceptable":[122],"modes":[124],"did":[127],"not":[128],"form":[129],"unwanted":[130],"contacts,":[131],"interacted":[133],"some":[135],"critically":[136],"important":[137],"residues.":[140],"This":[141],"suggests":[142],"further":[146],"use":[147],"virtual":[149],"screening,":[150],"computer":[151],"modeling,":[152],"more":[154],"in-depth":[155],"vitro":[157],"vivo":[160],"studies.":[161],"results":[163],"multitarget":[166],"could":[168],"contribute":[169],"development":[172],"new":[174],"drugs":[176],"effective":[177],"against":[178],"various":[179],"infectious":[182],"agents.":[183]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2}],"updated_date":"2026-10-07T09:51:55.459714","created_date":"2024-09-11T00:00:00"}
