{"id":"https://openalex.org/W7128403733","doi":"https://doi.org/10.1016/j.molliq.2026.129362","title":"Theoretical and energetic analysis of hydrogen bonding complexes between amino acids and propranolol: implications for biochemical interactions and drug design","display_name":"Theoretical and energetic analysis of hydrogen bonding complexes between amino acids and propranolol: implications for biochemical interactions and drug design","publication_year":2026,"publication_date":"2026-02-07","ids":{"openalex":"https://openalex.org/W7128403733","doi":"https://doi.org/10.1016/j.molliq.2026.129362"},"language":"en","primary_location":{"id":"doi:10.1016/j.molliq.2026.129362","doi":"https://doi.org/10.1016/j.molliq.2026.129362","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molliq.2026.129362","pdf_url":null,"source":{"id":"https://openalex.org/S189140625","display_name":"Journal of Molecular Liquids","issn_l":"0167-7322","issn":["0167-7322","1873-3166"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":"Journal of Molecular Liquids","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/A5119063620","display_name":"Mozhgan Sepahvandian","orcid":"https://orcid.org/0009-0003-9279-9349","observed_orcids":["https://orcid.org/0009-0003-9279-9349"]},"institutions":[{"id":"https://openalex.org/I3123046734","display_name":"Lorestan University","ror":"https://ror.org/051bats05","country_code":"IR","type":"education","lineage":["https://openalex.org/I3123046734"]}],"countries":["IR"],"is_corresponding":true,"raw_author_name":"Mozhgan Sepahvandian","raw_affiliation_strings":["Department of Inorganic Chemistry, Faculty of Chemistry, Lorestan University, Khorramabad 68151-44316, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Faculty of Chemistry, Lorestan University, Khorramabad 68151-44316, Iran","institution_ids":["https://openalex.org/I3123046734"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013006639","display_name":"Abedien Zabardasti","orcid":"https://orcid.org/0000-0002-4538-3223","observed_orcids":["https://orcid.org/0000-0002-4538-3223"]},"institutions":[{"id":"https://openalex.org/I3123046734","display_name":"Lorestan University","ror":"https://ror.org/051bats05","country_code":"IR","type":"education","lineage":["https://openalex.org/I3123046734"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Abedien Zabardasti","raw_affiliation_strings":["Department of Inorganic Chemistry, Faculty of Chemistry, Lorestan University, Khorramabad 68151-44316, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Inorganic Chemistry, Faculty of Chemistry, Lorestan University, Khorramabad 68151-44316, Iran","institution_ids":["https://openalex.org/I3123046734"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5119063620"],"corresponding_institution_ids":["https://openalex.org/I3123046734"],"apc_list":{"value":3480,"currency":"USD","value_usd":3480},"apc_paid":null,"fwci":3.0622,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.8643812,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"447","issue":null,"first_page":"129362","last_page":"129362"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9771000146865845,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T10798","display_name":"Crystallography and molecular interactions","score":0.9771000146865845,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.012900000438094139,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.003100000089034438,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/propranolol","display_name":"propranolol","score":0.9879999756813049},{"id":"https://openalex.org/keywords/hydrogen-bonded-complexes","display_name":"hydrogen-bonded complexes","score":0.8429999947547913},{"id":"https://openalex.org/keywords/histidine","display_name":"histidine","score":0.8460000157356262},{"id":"https://openalex.org/keywords/glutamine","display_name":"glutamine","score":0.9929999709129333},{"id":"https://openalex.org/keywords/lysine","display_name":"lysine","score":1.0},{"id":"https://openalex.org/keywords/phenylalanine","display_name":"phenylalanine","score":1.0},{"id":"https://openalex.org/keywords/beta-blockers","display_name":"beta-blockers","score":0.7239999771118164},{"id":"https://openalex.org/keywords/drug-design","display_name":"drug design","score":0.6359999775886536},{"id":"https://openalex.org/keywords/binding-affinity","display_name":"binding affinity","score":0.5529999732971191},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.6549999713897705},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.902999997138977},{"id":"https://openalex.org/keywords/chemical-reactivity-indices","display_name":"chemical reactivity indices","score":0.777999997138977},{"id":"https://openalex.org/keywords/protein-engineering","display_name":"protein engineering","score":0.4779999852180481}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.775600016117096},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6642000079154968},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.6237000226974487},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4941999912261963},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4699000120162964},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3944000005722046},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3111000061035156},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.31029999256134033},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.28220000863075256},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.27399998903274536},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.2590999901294708},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2578999996185303}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.molliq.2026.129362","doi":"https://doi.org/10.1016/j.molliq.2026.129362","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molliq.2026.129362","pdf_url":null,"source":{"id":"https://openalex.org/S189140625","display_name":"Journal of Molecular Liquids","issn_l":"0167-7322","issn":["0167-7322","1873-3166"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"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":"Journal of Molecular Liquids","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W1993480017","https://openalex.org/W1996351100","https://openalex.org/W1997785740","https://openalex.org/W2004748017","https://openalex.org/W2023271753","https://openalex.org/W2047028635","https://openalex.org/W2065177277","https://openalex.org/W2075711588","https://openalex.org/W2092157292","https://openalex.org/W2128332443","https://openalex.org/W2136627464","https://openalex.org/W2141074519","https://openalex.org/W2169887727","https://openalex.org/W2199558844","https://openalex.org/W2287118944","https://openalex.org/W2325611439","https://openalex.org/W2331368237","https://openalex.org/W2332575580","https://openalex.org/W2345485999","https://openalex.org/W2565713920","https://openalex.org/W2689648526","https://openalex.org/W2769126996","https://openalex.org/W2803449159","https://openalex.org/W2989133966","https://openalex.org/W2991695165","https://openalex.org/W2992143666","https://openalex.org/W2996612180","https://openalex.org/W3002071299","https://openalex.org/W3030231151","https://openalex.org/W3036812681","https://openalex.org/W3041556553","https://openalex.org/W3088196595","https://openalex.org/W3118575215","https://openalex.org/W3129242287","https://openalex.org/W3158756318","https://openalex.org/W3181949501","https://openalex.org/W3187526627","https://openalex.org/W3195302514","https://openalex.org/W3211334672","https://openalex.org/W4211074164","https://openalex.org/W4220879431","https://openalex.org/W4223543645","https://openalex.org/W4281617164","https://openalex.org/W4281645297","https://openalex.org/W4283391910","https://openalex.org/W4292156903","https://openalex.org/W4307336590","https://openalex.org/W4312158833","https://openalex.org/W4318244628","https://openalex.org/W4385417051","https://openalex.org/W4385955242","https://openalex.org/W4387359963","https://openalex.org/W4387770503","https://openalex.org/W4393205877","https://openalex.org/W4394714185","https://openalex.org/W4402606150","https://openalex.org/W4402784335","https://openalex.org/W4402785751","https://openalex.org/W4410221407","https://openalex.org/W4411047621","https://openalex.org/W7124754296","https://openalex.org/W7164583399"],"related_works":["https://openalex.org/W2900817479","https://openalex.org/W2131059647","https://openalex.org/W3149176015","https://openalex.org/W2027286035","https://openalex.org/W4283774610","https://openalex.org/W2609090629","https://openalex.org/W2140630002","https://openalex.org/W2006609227","https://openalex.org/W2804280299","https://openalex.org/W2088623387"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-02-10T00:00:00"}
