{"id":"https://openalex.org/W4294415574","doi":"https://doi.org/10.1007/s00894-022-05264-y","title":"Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations","display_name":"Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations","publication_year":2022,"publication_date":"2022-09-03","ids":{"openalex":"https://openalex.org/W4294415574","doi":"https://doi.org/10.1007/s00894-022-05264-y","pmid":"https://pubmed.ncbi.nlm.nih.gov/36057001"},"language":"en","primary_location":{"id":"doi:10.1007/s00894-022-05264-y","doi":"https://doi.org/10.1007/s00894-022-05264-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-022-05264-y","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"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 Molecular Modeling","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.researchsquare.com/article/rs-1790931/latest.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5046306451","display_name":"Song-Ae Kim","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Song-Ae Kim","raw_affiliation_strings":["Faculty of Chemistry, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080320387","display_name":"Yu-Chol Jong","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":true,"raw_author_name":"Yu-Chol Jong","raw_affiliation_strings":["Faculty of Chemistry, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001149881","display_name":"Myong-su Kang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Myong-Su Kang","raw_affiliation_strings":["Faculty of Life Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Life Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078061033","display_name":"Chol\u2010Jun Yu","orcid":"https://orcid.org/0000-0001-9523-4325","observed_orcids":["https://orcid.org/0000-0001-9523-4325"]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":true,"raw_author_name":"Chol-Jun Yu","raw_affiliation_strings":["Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea. cj.yu@ryongnamsan.edu.kp","Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0001-9523-4325","affiliations":[{"raw_affiliation_string":"Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea. cj.yu@ryongnamsan.edu.kp","institution_ids":["https://openalex.org/I90438679"]},{"raw_affiliation_string":"Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, PO Box 76, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5078061033","https://openalex.org/A5080320387"],"corresponding_institution_ids":["https://openalex.org/I90438679"],"apc_list":{"value":3390,"currency":"USD","value_usd":3390},"apc_paid":null,"fwci":2.6054,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.89686699,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"28","issue":"10","first_page":"287","last_page":"287"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13775","display_name":"Hydrogen's biological and therapeutic effects","score":0.8398000001907349,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"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/T13775","display_name":"Hydrogen's biological and therapeutic effects","score":0.8398000001907349,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"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/T11747","display_name":"Metal-Catalyzed Oxygenation Mechanisms","score":0.04560000076889992,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.03150000050663948,"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/molecular-hydrogen","display_name":"molecular hydrogen","score":0.9980000257492065},{"id":"https://openalex.org/keywords/antioxidation","display_name":"anti-oxidation","score":0.6399999856948853},{"id":"https://openalex.org/keywords/protoheme","display_name":"protoheme","score":0.8529999852180481},{"id":"https://openalex.org/keywords/protoporphyrin-ix","display_name":"protoporphyrin IX","score":0.7680000066757202},{"id":"https://openalex.org/keywords/dihydrogen-complexes","display_name":"dihydrogen complexes","score":0.7919999957084656},{"id":"https://openalex.org/keywords/reactive-oxygen-and-nitrogen-species","display_name":"reactive oxygen and nitrogen species","score":0.8529999852180481},{"id":"https://openalex.org/keywords/hydrogen-adsorption-and-dissociation","display_name":"hydrogen adsorption and dissociation","score":0.7480000257492065},{"id":"https://openalex.org/keywords/first-principles-calculations","display_name":"first-principles calculations","score":0.5699999928474426},{"id":"https://openalex.org/keywords/mulliken-charge-analysis","display_name":"Mulliken charge analysis","score":0.7739999890327454}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8274545669555664},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.6924449801445007},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6337164640426636},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.5328562259674072},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5109302401542664},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4935396909713745},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4876231253147125},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4840618669986725},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.4749862253665924},{"id":"https://openalex.org/C2776640939","wikidata":"https://www.wikidata.org/wiki/Q6643508","display_name":"Hydrogen atom","level":3,"score":0.41077566146850586},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3077201545238495},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0944664478302002},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006418","descriptor_name":"Heme","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006859","descriptor_name":"Hydrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s00894-022-05264-y","doi":"https://doi.org/10.1007/s00894-022-05264-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-022-05264-y","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"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 Molecular Modeling","raw_type":"journal-article"},{"id":"doi:10.21203/rs.3.rs-1790931/v1","doi":"https://doi.org/10.21203/rs.3.rs-1790931/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-1790931/v1","pdf_url":"https://www.researchsquare.com/article/rs-1790931/latest.pdf","source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"},{"id":"pmid:36057001","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36057001","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,"listed_in":[],"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 molecular modeling","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.21203/rs.3.rs-1790931/v1","doi":"https://doi.org/10.21203/rs.3.rs-1790931/v1","is_oa":true,"landing_page_url":"https://doi.org/10.21203/rs.3.rs-1790931/v1","pdf_url":"https://www.researchsquare.com/article/rs-1790931/latest.pdf","source":{"id":"https://openalex.org/S4306525896","display_name":"Research Square","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Research Square","raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4294415574.pdf","grobid_xml":"https://content.openalex.org/works/W4294415574.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W218276635","https://openalex.org/W1620657888","https://openalex.org/W1979454685","https://openalex.org/W1981368803","https://openalex.org/W1990811364","https://openalex.org/W1999713485","https://openalex.org/W2001163363","https://openalex.org/W2004692084","https://openalex.org/W2005154498","https://openalex.org/W2005675003","https://openalex.org/W2016008119","https://openalex.org/W2028056984","https://openalex.org/W2035673027","https://openalex.org/W2039970342","https://openalex.org/W2044591029","https://openalex.org/W2045596260","https://openalex.org/W2052022414","https://openalex.org/W2083805043","https://openalex.org/W2093479140","https://openalex.org/W2104198521","https://openalex.org/W2112967216","https://openalex.org/W2121967553","https://openalex.org/W2122427541","https://openalex.org/W2125948531","https://openalex.org/W2130864020","https://openalex.org/W2135082935","https://openalex.org/W2138812470","https://openalex.org/W2141704677","https://openalex.org/W2143692885","https://openalex.org/W2148941593","https://openalex.org/W2149188107","https://openalex.org/W2152070214","https://openalex.org/W2157611444","https://openalex.org/W2165987614","https://openalex.org/W2169657429","https://openalex.org/W2171564606","https://openalex.org/W2320730348","https://openalex.org/W2334484395","https://openalex.org/W2334829264","https://openalex.org/W2345354405","https://openalex.org/W2397977415","https://openalex.org/W2412810831","https://openalex.org/W2480025840","https://openalex.org/W2522844221","https://openalex.org/W2537265145","https://openalex.org/W2765387543","https://openalex.org/W2790938164","https://openalex.org/W2803181629","https://openalex.org/W2807023521","https://openalex.org/W2810504199","https://openalex.org/W2904714759","https://openalex.org/W2905168944","https://openalex.org/W2914264003","https://openalex.org/W2935750259","https://openalex.org/W2947727992","https://openalex.org/W2956031447","https://openalex.org/W2991921551","https://openalex.org/W2993810282","https://openalex.org/W3004342315","https://openalex.org/W3016449148","https://openalex.org/W3023618997","https://openalex.org/W3047099873","https://openalex.org/W3112352280","https://openalex.org/W3137994352","https://openalex.org/W4233640477","https://openalex.org/W4300109386"],"related_works":["https://openalex.org/W4413043355","https://openalex.org/W2145142537","https://openalex.org/W7170046148","https://openalex.org/W4392750311","https://openalex.org/W2088175316","https://openalex.org/W2441628252","https://openalex.org/W2130789496","https://openalex.org/W7214801765","https://openalex.org/W2071541143","https://openalex.org/W2043583102"],"abstract_inverted_index":{"Abstract":[0],"Recently":[1],"molecular":[2,44,48,192],"hydrogen":[3,58,161,193],"has":[4,18],"been":[5,20],"found":[6,131],"to":[7,38,132],"exhibit":[8],"antioxidation":[9,41,190],"activity":[10],"through":[11],"many":[12],"clinical":[13],"experiments,":[14],"but":[15],"the":[16,40,80,95,103,144,160,179],"mechanism":[17,42],"not":[19],"fully":[21],"understandable":[22],"at":[23,137],"atomic":[24],"level.":[25],"In":[26],"this":[27],"work,":[28],"we":[29],"perform":[30],"systematic":[31],"ab":[32],"initio":[33],"calculations":[34],"of":[35,43,50,83,107,118,125,149,165,175,182],"protoheme-hydrogen":[36],"complexes":[37,170],"clarify":[39],"hydrogen.":[45],"We":[46,70,157],"make":[47],"modeling":[49],"iron--protoporphyrin":[51],"coordinated":[52],"by":[53,191],"imidazole,":[54],"FeP(Im),":[55],"and":[56,75,88,99,116,122,168],"its":[57],"as":[59,61,184],"well":[60],"dihydrogen":[62,92],"complexes,":[63,177],"together":[64],"with":[65],"reactive":[66],"oxygen/nitrogen":[67],"species":[68],"(RONS).":[69],"carry":[71],"out":[72],"structural":[73],"optimization":[74],"Mulliken":[76],"charge":[77],"analysis,":[78],"revealing":[79],"two":[81],"kinds":[82],"bonding":[84,93,101],"characteristics":[85],"between":[86],"FeP(Im)":[87,129],"H":[89,108,119,126,154],"2":[90,109,120,155,167],";":[91],"in":[94,102,152,188,194],"end-on":[96],"asymmetric":[97],"configuration":[98,106],"Kubas":[100],"side-on":[104],"symmetric":[105],"molecule.":[110,156],"The":[111],"activation":[112],"barriers":[113],"for":[114],"adsorption":[115],"dissociation":[117,163],"on":[121],"further":[123],"desorption":[124],"atom":[127],"from":[128],"are":[130,171],"be":[133],"below":[134],"64":[135],"kcal/mol":[136,151],"most,":[138],"which":[139],"is":[140],"remarkably":[141],"lower":[142,172],"than":[143,173],"H-H":[145],"bond":[146,162],"breaking":[147],"energy":[148],"107":[150],"free":[153],"find":[158],"that":[159],"energies":[164],"FeP(Im)-H":[166],"-H":[169],"those":[174],"RONS-H":[176],"indicating":[178],"decisive":[180],"role":[181],"protoheme":[183],"an":[185],"effective":[186],"catalyst":[187],"RONS":[189],"vivo.":[195]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2022-09-03T00:00:00"}
