{"id":"https://openalex.org/W4384501488","doi":"https://doi.org/10.1016/j.mencom.2023.06.030","title":"X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades","display_name":"X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades","publication_year":2023,"publication_date":"2023-07-01","ids":{"openalex":"https://openalex.org/W4384501488","doi":"https://doi.org/10.1016/j.mencom.2023.06.030"},"language":"en","primary_location":{"id":"doi:10.1016/j.mencom.2023.06.030","doi":"https://doi.org/10.1016/j.mencom.2023.06.030","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.mencom.2023.06.030","pdf_url":null,"source":{"id":"https://openalex.org/S19676749","display_name":"Mendeleev Communications","issn_l":"0959-9436","issn":["0959-9436","1364-551X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Mendeleev Communications","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5032962201","display_name":"Victoria V. Abzianidze","orcid":"https://orcid.org/0000-0003-2432-0116","observed_orcids":["https://orcid.org/0000-0003-2432-0116"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Victoria V. Abzianidze","raw_affiliation_strings":["Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027069121","display_name":"Vladimir V. Kadochnikov","orcid":"https://orcid.org/0000-0002-8734-7079","observed_orcids":["https://orcid.org/0000-0002-8734-7079"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vladimir V. Kadochnikov","raw_affiliation_strings":["Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072817059","display_name":"Diana S. Suponina","orcid":"https://orcid.org/0009-0004-2746-9658","observed_orcids":["https://orcid.org/0009-0004-2746-9658"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Diana S. Suponina","raw_affiliation_strings":["Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032167770","display_name":"N. V. Skvortsov","orcid":"https://orcid.org/0000-0002-7953-7630","observed_orcids":["https://orcid.org/0000-0002-7953-7630"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nikita V. Skvortsov","raw_affiliation_strings":["Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055886146","display_name":"Petr P. Beltyukov","orcid":"https://orcid.org/0000-0003-4050-6172","observed_orcids":["https://orcid.org/0000-0003-4050-6172"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Petr P. Beltyukov","raw_affiliation_strings":["Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010583808","display_name":"Vladimir Babakov","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vladimir N. Babakov","raw_affiliation_strings":["Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084446301","display_name":"Denis Viktorovich Krivorotov","orcid":"https://orcid.org/0000-0002-6077-2534","observed_orcids":["https://orcid.org/0000-0002-6077-2534"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Denis V. Krivorotov","raw_affiliation_strings":["Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092483210","display_name":"Elena M. Barysheva","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210090957","display_name":"Russian Cancer Research Center NN Blokhin","ror":"https://ror.org/00ab9fg88","country_code":"RU","type":"facility","lineage":["https://openalex.org/I4210090957"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Elena M. Barysheva","raw_affiliation_strings":["Research Institute of Carcinogenesis, N. N. Blokhin National Medical Research Center of Oncology, 115478 Moscow, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Institute of Carcinogenesis, N. N. Blokhin National Medical Research Center of Oncology, 115478 Moscow, Russian Federation","institution_ids":["https://openalex.org/I4210090957"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5112000957","display_name":"Alexander V. Garabadzhiu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I98642627","display_name":"St. Petersburg State Technological Institute","ror":"https://ror.org/0338jc112","country_code":"RU","type":"education","lineage":["https://openalex.org/I98642627"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Alexander V. Garabadzhiu","raw_affiliation_strings":["St. Petersburg State Institute of Technology (Technical University), 190013 St. Petersburg, Russian Federation"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"St. Petersburg State Institute of Technology (Technical University), 190013 St. Petersburg, Russian Federation","institution_ids":["https://openalex.org/I98642627"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5032962201"],"corresponding_institution_ids":[],"apc_list":{"value":3000,"currency":"USD","value_usd":3000},"apc_paid":null,"fwci":0.4351,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.50952018,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"33","issue":"4","first_page":"534","last_page":"536"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.4462999999523163,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.4462999999523163,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10464","display_name":"Crystal structures of chemical compounds","score":0.34689998626708984,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.11069999635219574,"subfield":{"id":"https://openalex.org/subfields/2402","display_name":"Applied Microbiology and Biotechnology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/natural-product-structure","display_name":"natural product structure","score":0.6489999890327454},{"id":"https://openalex.org/keywords/x-ray-crystal-structure","display_name":"X-ray crystal structure","score":0.8019999861717224},{"id":"https://openalex.org/keywords/kinase-cascade","display_name":"kinase cascade","score":0.7570000290870667},{"id":"https://openalex.org/keywords/mapk11","display_name":"MAPK11","score":0.8019999861717224},{"id":"https://openalex.org/keywords/mapk12","display_name":"MAPK12","score":1.0},{"id":"https://openalex.org/keywords/akt1","display_name":"AKT1","score":1.0},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.6990000009536743},{"id":"https://openalex.org/keywords/binding-energy","display_name":"binding energy","score":0.7319999933242798}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9362475872039795},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.8460822105407715},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.6429876089096069},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6379855275154114},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4776231646537781},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.4583977162837982},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.45605939626693726},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.25461193919181824},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.07107514142990112},{"id":"https://openalex.org/C106159729","wikidata":"https://www.wikidata.org/wiki/Q2294553","display_name":"Financial economics","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"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:10.1016/j.mencom.2023.06.030","doi":"https://doi.org/10.1016/j.mencom.2023.06.030","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.mencom.2023.06.030","pdf_url":null,"source":{"id":"https://openalex.org/S19676749","display_name":"Mendeleev Communications","issn_l":"0959-9436","issn":["0959-9436","1364-551X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Mendeleev Communications","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.4043000042438507,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":10,"referenced_works":["https://openalex.org/W2041098455","https://openalex.org/W2059205366","https://openalex.org/W2119756816","https://openalex.org/W2132195703","https://openalex.org/W2134043419","https://openalex.org/W2581664084","https://openalex.org/W2750906168","https://openalex.org/W2757205221","https://openalex.org/W3211269007","https://openalex.org/W4221072207"],"related_works":["https://openalex.org/W3196315787","https://openalex.org/W1992067858","https://openalex.org/W6926283561","https://openalex.org/W4396572502","https://openalex.org/W2916715217","https://openalex.org/W2075329507","https://openalex.org/W4310142564","https://openalex.org/W4386859209","https://openalex.org/W2045195070","https://openalex.org/W2983470469"],"abstract_inverted_index":{"The":[0],"structure":[1],"of":[2,36,45,72],"the":[3,34,46],"lead":[4],"compound,":[5],"a":[6],"natural":[7],"phaeospha-":[8],"eride":[9],"A":[10],"derivative":[11],"AV-6,":[12],"(2":[13],"S":[14],",3":[15],"R":[16,18],",4":[17],")-3-hydroxy-6-methoxy-3-methyl-7-methylene-2-pentyl-4-pyrrolidin-1-yl-3,4,6,7-tetrahydropyrano[2,3-":[19],"c":[20],"]pyrrol-5(2":[21],"H":[22],")-one,":[23],"was":[24],"unambiguously":[25],"determined":[26],"by":[27],"X-ray":[28],"crystallography.":[29],"When":[30],"modeling":[31],"in":[32,40],"silico":[33],"interaction":[35],"AV-6":[37],"with":[38],"targets":[39,58,71],"kinase":[41],"cascades,":[42],"high":[43],"values":[44],"binding":[47],"energy":[48],"(below":[49],"\u20139":[50],"kcal":[51],"mol":[52],"-1":[53],")":[54],"for":[55],"some":[56],"protein":[57],"were":[59],"shown.":[60],"Our":[61],"results":[62],"identified":[63],"that":[64],"MAPK11,":[65],"MAPK12":[66],"and":[67],"AKT1":[68],"could":[69],"be":[70],"AV-6.":[73]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2023-07-18T00:00:00"}
