{"id":"https://openalex.org/W7204462586","doi":"https://doi.org/10.1007/s11082-026-09091-w","title":"A comparative DFT studies of optoelectronic spectra, molecular docking, and molecular dynamics simulations of quercetin, genistein, daidzein, luteolin, and catechin compounds","display_name":"A comparative DFT studies of optoelectronic spectra, molecular docking, and molecular dynamics simulations of quercetin, genistein, daidzein, luteolin, and catechin compounds","publication_year":2026,"publication_date":"2026-08-27","ids":{"openalex":"https://openalex.org/W7204462586","doi":"https://doi.org/10.1007/s11082-026-09091-w"},"language":"en","primary_location":{"id":"doi:10.1007/s11082-026-09091-w","doi":"https://doi.org/10.1007/s11082-026-09091-w","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s11082-026-09091-w","pdf_url":null,"source":{"id":"https://openalex.org/S133811445","display_name":"Optical and Quantum Electronics","issn_l":"0306-8919","issn":["0306-8919","1572-817X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","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":"Optical and Quantum Electronics","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/A5046017665","display_name":"Mitra Kheirabadi","orcid":"https://orcid.org/0000-0003-2839-5086","observed_orcids":["https://orcid.org/0000-0003-2839-5086"]},"institutions":[{"id":"https://openalex.org/I40734275","display_name":"Hakim Sabzevari University","ror":"https://ror.org/00zyh6d22","country_code":"IR","type":"education","lineage":["https://openalex.org/I40734275"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Mitra Kheirabadi","raw_affiliation_strings":["Department of Biology, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran","institution_ids":["https://openalex.org/I40734275"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008292878","display_name":"H. A. Rahnamaye Aliabad","orcid":"https://orcid.org/0000-0003-1077-1899","observed_orcids":["https://orcid.org/0000-0003-1077-1899"]},"institutions":[{"id":"https://openalex.org/I40734275","display_name":"Hakim Sabzevari University","ror":"https://ror.org/00zyh6d22","country_code":"IR","type":"education","lineage":["https://openalex.org/I40734275"]}],"countries":["IR"],"is_corresponding":true,"raw_author_name":"H. A. Rahnamaye Aliabad","raw_affiliation_strings":["Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran","institution_ids":["https://openalex.org/I40734275"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060738358","display_name":"Maliheh Azadparvar","orcid":"https://orcid.org/0000-0002-0671-3701","observed_orcids":["https://orcid.org/0000-0002-0671-3701"]},"institutions":[{"id":"https://openalex.org/I4405259699","display_name":"Velayat University","ror":"https://ror.org/02jv8mz69","country_code":"IR","type":"education","lineage":["https://openalex.org/I4405259699"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Maliheh Azadparvar","raw_affiliation_strings":["Department of Physics, Faculty of Science, Velayat University, Iranshahr, 9917638733, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Faculty of Science, Velayat University, Iranshahr, 9917638733, Iran","institution_ids":["https://openalex.org/I4405259699"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017402535","display_name":"Eisa Kohan-Baghkheirati","orcid":"https://orcid.org/0000-0003-1655-6436","observed_orcids":["https://orcid.org/0000-0003-1655-6436"]},"institutions":[{"id":"https://openalex.org/I40734275","display_name":"Hakim Sabzevari University","ror":"https://ror.org/00zyh6d22","country_code":"IR","type":"education","lineage":["https://openalex.org/I40734275"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Eisa Kohan-Baghkheirati","raw_affiliation_strings":["Department of Biology, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran","institution_ids":["https://openalex.org/I40734275"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148468804","display_name":"Mobina Moghadami","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I40734275","display_name":"Hakim Sabzevari University","ror":"https://ror.org/00zyh6d22","country_code":"IR","type":"education","lineage":["https://openalex.org/I40734275"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Mobina Moghadami","raw_affiliation_strings":["Department of Biology, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran","institution_ids":["https://openalex.org/I40734275"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5095828960","display_name":"A. Asadpour Arzefooni","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I40734275","display_name":"Hakim Sabzevari University","ror":"https://ror.org/00zyh6d22","country_code":"IR","type":"education","lineage":["https://openalex.org/I40734275"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"A. Asadpour Arzefooni","raw_affiliation_strings":["Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran","institution_ids":["https://openalex.org/I40734275"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5095828961","display_name":"Seyede Zeinab Sadati","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I40734275","display_name":"Hakim Sabzevari University","ror":"https://ror.org/00zyh6d22","country_code":"IR","type":"education","lineage":["https://openalex.org/I40734275"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Seyede Zeinab Sadati","raw_affiliation_strings":["Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran","institution_ids":["https://openalex.org/I40734275"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5135709288","display_name":"Manming Xu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405283614","display_name":"UCL School of Pharmacy","ror":"https://ror.org/01zna6t55","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I4405283614","https://openalex.org/I45129253"]},{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Manming Xu","raw_affiliation_strings":["UCL School of Pharmacy, University College London, London, WC1N 1AX, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UCL School of Pharmacy, University College London, London, WC1N 1AX, UK","institution_ids":["https://openalex.org/I4405283614","https://openalex.org/I45129253"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5008292878"],"corresponding_institution_ids":["https://openalex.org/I40734275"],"apc_list":{"value":3290,"currency":"USD","value_usd":3290},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"58","issue":"11","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6621000170707703,"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":0.6621000170707703,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.12549999356269836,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.061400000005960464,"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/quercetin","display_name":"quercetin","score":0.8209999799728394},{"id":"https://openalex.org/keywords/daidzein","display_name":"daidzein","score":0.972000002861023},{"id":"https://openalex.org/keywords/genistein","display_name":"genistein","score":0.996999979019165},{"id":"https://openalex.org/keywords/luteolin","display_name":"luteolin","score":0.996999979019165},{"id":"https://openalex.org/keywords/catechins","display_name":"catechins","score":1.0},{"id":"https://openalex.org/keywords/flavonoids","display_name":"flavonoids","score":0.9589999914169312},{"id":"https://openalex.org/keywords/isoflavonoids","display_name":"isoflavonoids","score":0.9929999709129333},{"id":"https://openalex.org/keywords/antiviral-agents","display_name":"antiviral agents","score":0.7540000081062317},{"id":"https://openalex.org/keywords/medicinal-plants","display_name":"medicinal plants","score":0.5519999861717224},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.5540000200271606},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.6600000262260437},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.5699999928474426},{"id":"https://openalex.org/keywords/binding-free-energy","display_name":"binding free energy","score":0.824999988079071},{"id":"https://openalex.org/keywords/mm-pbsa","display_name":"MM-PBSA","score":0.7559999823570251},{"id":"https://openalex.org/keywords/non-peptidic-inhibitors","display_name":"non-peptidic inhibitors","score":0.7990000247955322}],"concepts":[{"id":"https://openalex.org/C2781263971","wikidata":"https://www.wikidata.org/wiki/Q409478","display_name":"Quercetin","level":3,"score":0.7731999754905701},{"id":"https://openalex.org/C2780955279","wikidata":"https://www.wikidata.org/wiki/Q408732","display_name":"Daidzein","level":3,"score":0.6869000196456909},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6438999772071838},{"id":"https://openalex.org/C2779431889","wikidata":"https://www.wikidata.org/wiki/Q415007","display_name":"Catechin","level":4,"score":0.49320000410079956},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.42829999327659607},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.42800000309944153},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42660000920295715},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.41940000653266907},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.392300009727478},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.36469998955726624},{"id":"https://openalex.org/C2779054382","wikidata":"https://www.wikidata.org/wiki/Q72185287","display_name":"Flavonoid","level":3,"score":0.3637000024318695},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.36059999465942383},{"id":"https://openalex.org/C2776080593","wikidata":"https://www.wikidata.org/wiki/Q415011","display_name":"Luteolin","level":4,"score":0.35659998655319214},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3303000032901764},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3276999890804291},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.32519999146461487},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.32420000433921814},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3188999891281128},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.3084999918937683},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.30799999833106995},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2896000146865845},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.27900001406669617},{"id":"https://openalex.org/C2777810353","wikidata":"https://www.wikidata.org/wiki/Q393336","display_name":"Kaempferol","level":4,"score":0.26910001039505005},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.2597000002861023}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s11082-026-09091-w","doi":"https://doi.org/10.1007/s11082-026-09091-w","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s11082-026-09091-w","pdf_url":null,"source":{"id":"https://openalex.org/S133811445","display_name":"Optical and Quantum Electronics","issn_l":"0306-8919","issn":["0306-8919","1572-817X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","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":"Optical and Quantum Electronics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6000000238418579,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1031578623","https://openalex.org/W1270834676","https://openalex.org/W1847200962","https://openalex.org/W1909239103","https://openalex.org/W2016436352","https://openalex.org/W2035687084","https://openalex.org/W2038661428","https://openalex.org/W2039178798","https://openalex.org/W2041091713","https://openalex.org/W2044028507","https://openalex.org/W2044172327","https://openalex.org/W2049182440","https://openalex.org/W2049475242","https://openalex.org/W2053679509","https://openalex.org/W2060079863","https://openalex.org/W2061153400","https://openalex.org/W2067174909","https://openalex.org/W2079469721","https://openalex.org/W2087056155","https://openalex.org/W2090831773","https://openalex.org/W2093217552","https://openalex.org/W2103912979","https://openalex.org/W2105668062","https://openalex.org/W2108627006","https://openalex.org/W2119065139","https://openalex.org/W2129635751","https://openalex.org/W2130235625","https://openalex.org/W2135021869","https://openalex.org/W2136068495","https://openalex.org/W2153694399","https://openalex.org/W2158534713","https://openalex.org/W2164302541","https://openalex.org/W2540438714","https://openalex.org/W2563995650","https://openalex.org/W2625073613","https://openalex.org/W2769077896","https://openalex.org/W2927501604","https://openalex.org/W3013098958","https://openalex.org/W3033684410","https://openalex.org/W3047286080","https://openalex.org/W3115742156","https://openalex.org/W3132715547","https://openalex.org/W3202287440","https://openalex.org/W4206334662","https://openalex.org/W4224003562","https://openalex.org/W4225285596","https://openalex.org/W4226204290","https://openalex.org/W4281263206","https://openalex.org/W4285495667","https://openalex.org/W4309490537","https://openalex.org/W4362606392","https://openalex.org/W4366083120","https://openalex.org/W4391403605","https://openalex.org/W4404829932","https://openalex.org/W4406833076","https://openalex.org/W4409246849","https://openalex.org/W4411969411","https://openalex.org/W6963576054"],"related_works":["https://openalex.org/W4281567191","https://openalex.org/W6958232625","https://openalex.org/W7162574390","https://openalex.org/W4285227286","https://openalex.org/W4233322746","https://openalex.org/W4288098805","https://openalex.org/W2030747111","https://openalex.org/W4399282069","https://openalex.org/W2994732854","https://openalex.org/W4416157783"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-10-21T09:56:26.102985","created_date":"2026-08-28T00:00:00"}
