{"id":"https://openalex.org/W4388524399","doi":"https://doi.org/10.1080/10406638.2023.2277410","title":"Spectroscopic Characterization, Quantum Chemical, Molecular Docking, Antibacterial and Anticancer Studies on Ethyl Coumarin-3-Carboxylate: an Antibacterial and Lung Cancer Agent","display_name":"Spectroscopic Characterization, Quantum Chemical, Molecular Docking, Antibacterial and Anticancer Studies on Ethyl Coumarin-3-Carboxylate: an Antibacterial and Lung Cancer Agent","publication_year":2023,"publication_date":"2023-11-09","ids":{"openalex":"https://openalex.org/W4388524399","doi":"https://doi.org/10.1080/10406638.2023.2277410"},"language":"en","primary_location":{"id":"doi:10.1080/10406638.2023.2277410","doi":"https://doi.org/10.1080/10406638.2023.2277410","is_oa":false,"landing_page_url":"https://doi.org/10.1080/10406638.2023.2277410","pdf_url":null,"source":{"id":"https://openalex.org/S178924077","display_name":"Polycyclic aromatic compounds","issn_l":"1026-7743","issn":["1026-7743","1040-6638","1563-5333"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Polycyclic Aromatic Compounds","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/A5102901844","display_name":"Surya S. Mohan","orcid":"https://orcid.org/0009-0002-9739-1003","observed_orcids":["https://orcid.org/0009-0002-9739-1003"]},"institutions":[{"id":"https://openalex.org/I182997119","display_name":"Manonmaniam Sundaranar University","ror":"https://ror.org/02qgw5c67","country_code":"IN","type":"education","lineage":["https://openalex.org/I182997119"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Surya S. Mohan","raw_affiliation_strings":["Research scholar (Reg.No.20213092132012), Department of Physics, Muslim Arts College, Thiruvithancode, Manonmanium Sundaranar University, Abishekapatti, Tirunelveli, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research scholar (Reg.No.20213092132012), Department of Physics, Muslim Arts College, Thiruvithancode, Manonmanium Sundaranar University, Abishekapatti, Tirunelveli, Tamil Nadu, India","institution_ids":["https://openalex.org/I182997119"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043893648","display_name":"M. R. Meera","orcid":"https://orcid.org/0000-0003-3176-4313","observed_orcids":["https://orcid.org/0000-0003-3176-4313"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Meera M.R.","raw_affiliation_strings":["Department of Physics, Sree Ayyappa College for Women, Chunkankadai, Nagercoil, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Sree Ayyappa College for Women, Chunkankadai, Nagercoil, Tamil Nadu, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033280742","display_name":"A. Rathika","orcid":"https://orcid.org/0000-0002-2880-986X","observed_orcids":["https://orcid.org/0000-0002-2880-986X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Rathika A.","raw_affiliation_strings":["Department of Physics, Muslim Arts College, Thiruvithancode, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Muslim Arts College, Thiruvithancode, Tamil Nadu, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021565203","display_name":"R. Premkumar","orcid":"https://orcid.org/0000-0002-8088-5114","observed_orcids":["https://orcid.org/0000-0002-8088-5114"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Premkumar R.","raw_affiliation_strings":["Department of Physics, N.M.S.S.V.N. College, Madurai, Tamil Nadu, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, N.M.S.S.V.N. College, Madurai, Tamil Nadu, India","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5043893648"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0973,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.18848393,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":93},"biblio":{"volume":"44","issue":"10","first_page":"6524","last_page":"6540"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10274","display_name":"Heterocyclic Compound Synthesis and Bioactivity","score":0.9463000297546387,"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"}},"topics":[{"id":"https://openalex.org/T10274","display_name":"Heterocyclic Compound Synthesis and Bioactivity","score":0.9463000297546387,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.012500000186264515,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.009399999864399433,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/coumarins","display_name":"coumarins","score":0.8539999723434448},{"id":"https://openalex.org/keywords/antibacterial-activity","display_name":"antibacterial activity","score":0.9279999732971191},{"id":"https://openalex.org/keywords/anticancer-activity","display_name":"anticancer activity","score":0.9480000138282776},{"id":"https://openalex.org/keywords/lung-cancer","display_name":"lung cancer","score":0.9909999966621399},{"id":"https://openalex.org/keywords/klebsiella-pneumoniae","display_name":"Klebsiella pneumoniae","score":0.8889999985694885},{"id":"https://openalex.org/keywords/a549-cells","display_name":"A549 cells","score":0.949999988079071},{"id":"https://openalex.org/keywords/hela-cells","display_name":"HeLa cells","score":0.9070000052452087},{"id":"https://openalex.org/keywords/epidermal-growth-factor-receptor-inhibition","display_name":"epidermal growth factor receptor inhibition","score":0.9190000295639038},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7429999709129333},{"id":"https://openalex.org/keywords/vibrational-assignment","display_name":"vibrational assignment","score":0.6600000262260437},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.9729999899864197},{"id":"https://openalex.org/keywords/mulliken-charges","display_name":"Mulliken charges","score":0.8809999823570251},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.5789999961853027}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.836946964263916},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5063842535018921},{"id":"https://openalex.org/C2777366897","wikidata":"https://www.wikidata.org/wiki/Q847482","display_name":"HeLa","level":3,"score":0.4945699870586395},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4571000337600708},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.45517000555992126},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.45285680890083313},{"id":"https://openalex.org/C2778074193","wikidata":"https://www.wikidata.org/wiki/Q3498942","display_name":"Carboxylate","level":2,"score":0.4467167556285858},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.42273199558258057},{"id":"https://openalex.org/C2780104969","wikidata":"https://www.wikidata.org/wiki/Q4774530","display_name":"Antibacterial activity","level":3,"score":0.42046642303466797},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4186047911643982},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18963724374771118},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.1444436013698578},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.12306082248687744},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.0},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"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/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","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:10.1080/10406638.2023.2277410","doi":"https://doi.org/10.1080/10406638.2023.2277410","is_oa":false,"landing_page_url":"https://doi.org/10.1080/10406638.2023.2277410","pdf_url":null,"source":{"id":"https://openalex.org/S178924077","display_name":"Polycyclic aromatic compounds","issn_l":"1026-7743","issn":["1026-7743","1040-6638","1563-5333"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Polycyclic Aromatic Compounds","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.8048999905586243}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1070670292","https://openalex.org/W1490302579","https://openalex.org/W1948791258","https://openalex.org/W1964377086","https://openalex.org/W1990909667","https://openalex.org/W2011680286","https://openalex.org/W2020594549","https://openalex.org/W2025010272","https://openalex.org/W2026607332","https://openalex.org/W2031618273","https://openalex.org/W2035778694","https://openalex.org/W2051723127","https://openalex.org/W2066982769","https://openalex.org/W2070238325","https://openalex.org/W2072385997","https://openalex.org/W2076994993","https://openalex.org/W2078154765","https://openalex.org/W2114947590","https://openalex.org/W2135020704","https://openalex.org/W2291204939","https://openalex.org/W2350951358","https://openalex.org/W2556979892","https://openalex.org/W2586560783","https://openalex.org/W2614215559","https://openalex.org/W2897832216","https://openalex.org/W2911404418","https://openalex.org/W2958151865","https://openalex.org/W2995612420","https://openalex.org/W3000840677","https://openalex.org/W3014450610","https://openalex.org/W3090771848","https://openalex.org/W3134056973","https://openalex.org/W3136096347","https://openalex.org/W4206168734","https://openalex.org/W4220895601","https://openalex.org/W4235471722","https://openalex.org/W4283576731","https://openalex.org/W4291032941","https://openalex.org/W4310077815","https://openalex.org/W4312131337","https://openalex.org/W4313418678","https://openalex.org/W4365447252","https://openalex.org/W4365458206","https://openalex.org/W4377088744","https://openalex.org/W4382051820","https://openalex.org/W4386377051","https://openalex.org/W6724202202"],"related_works":["https://openalex.org/W4390048325","https://openalex.org/W2611143432","https://openalex.org/W3208135274","https://openalex.org/W4392373724","https://openalex.org/W7167278650","https://openalex.org/W4366823756","https://openalex.org/W7146947638","https://openalex.org/W4210599803","https://openalex.org/W4399679211","https://openalex.org/W7216445031"],"abstract_inverted_index":{"The":[0,19,59,72,103],"detailed":[1],"theoretical":[2],"and":[3,29,74,80,97,112],"experimental":[4],"(FT-IR,":[5],"FT-Raman,":[6],"UV-visible)":[7],"spectroscopy":[8],"analyses":[9],"of":[10,68,114,186,209],"the":[11,34,40,54,64,69,92,109,117,124,131,179,184,187,204,207],"Ethyl":[12],"Coumarin-3-Carboxylate":[13],"(ECC)":[14],"molecule":[15,36,93],"were":[16,24,78],"carried":[17],"out.":[18],"ECC":[20,35,70,132,180],"compound\u2019s":[21,133],"pharmacological":[22],"properties":[23],"also":[25],"investigated,":[26],"utilizing":[27],"antibacterial":[28],"anticancer":[30,149],"activity":[31],"investigations.":[32],"Initially,":[33],"was":[37],"optimized":[38,60],"by":[39],"density":[41],"functional":[42],"theory":[43],"B3LYP":[44],"method":[45],"with":[46,140,195],"a":[47,141,192,199],"6-311":[48],"G++":[49],"(d,p)":[50],"basis":[51],"set":[52],"using":[53],"Gaussian":[55],"09":[56],"W":[57],"program.":[58],"molecular":[61,105,110,172],"structure":[62],"provides":[63],"harmonic":[65],"vibrational":[66,76],"frequencies":[67],"molecule.":[71],"observed":[73],"computed":[75],"wavenumbers":[77],"assigned":[79],"found":[81],"to":[82,163],"be":[83],"well":[84],"correlated.":[85],"UV-Vis":[86],"absorption":[87],"spectrum":[88],"analysis":[89,107,122],"indicates":[90],"that":[91,178],"contains":[94],"\u03c0":[95],"\u2192\u03c0*":[96],"n":[98],"\u2192":[99],"\u03c0*":[100],"electronic":[101],"transitions.":[102],"Frontier":[104],"orbital":[106],"confirmed":[108],"reactivity":[111],"bioactivity":[113],"ECC,":[115],"while":[116],"Mulliken":[118],"atomic":[119],"charge":[120],"distribution":[121],"pinpointed":[123],"molecule\u2019s":[125],"reactive":[126],"sites.":[127],"Antibacterial":[128],"testing":[129],"demonstrated":[130],"inhibitory":[134,154],"effect":[135],"on":[136,144,156],"various":[137],"bacterial":[138],"strains,":[139],"particular":[142],"impact":[143],"Klebsiella":[145],"pneumonia.":[146],"In":[147],"vitro,":[148],"assessments":[150],"showcased":[151],"ECC's":[152],"stronger":[153],"effects":[155],"A549":[157],"lung":[158,196,213],"cancer":[159,166,214],"cell":[160,167],"lines":[161],"compared":[162],"HeLa":[164],"cervical":[165],"lines.":[168],"Additionally,":[169],"in":[170],"silico":[171],"docking":[173],"investigations":[174],"provided":[175],"further":[176],"validation":[177],"compound":[181],"can":[182],"inhibit":[183],"function":[185],"epidermal":[188],"growth":[189],"factor":[190,193],"receptor,":[191],"associated":[194],"cancer.":[197],"As":[198],"result,":[200],"this":[201],"study":[202],"lays":[203],"foundation":[205],"for":[206,212],"development":[208],"novel":[210],"drugs":[211],"treatment.":[215]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2023-11-10T00:00:00"}
