{"id":"https://openalex.org/W7127301442","doi":"https://doi.org/10.1002/cbdv.202502998","title":"Spectroscopic, Quantum Chemical, Docking, and Simulation Studies of a Benzothiazole\u2010Based Derivative With Anti\u2010Breast Cancer Potential","display_name":"Spectroscopic, Quantum Chemical, Docking, and Simulation Studies of a Benzothiazole\u2010Based Derivative With Anti\u2010Breast Cancer Potential","publication_year":2026,"publication_date":"2026-02-01","ids":{"openalex":"https://openalex.org/W7127301442","doi":"https://doi.org/10.1002/cbdv.202502998","pmid":"https://pubmed.ncbi.nlm.nih.gov/41631784"},"language":"en","primary_location":{"id":"doi:10.1002/cbdv.202502998","doi":"https://doi.org/10.1002/cbdv.202502998","is_oa":false,"landing_page_url":"https://doi.org/10.1002/cbdv.202502998","pdf_url":null,"source":{"id":"https://openalex.org/S206700086","display_name":"Chemistry & Biodiversity","issn_l":"1612-1872","issn":["1612-1872","1612-1880"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemistry & Biodiversity","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5075374210","display_name":"N. Siva Jyothi","orcid":"https://orcid.org/0009-0006-0373-5370","observed_orcids":["https://orcid.org/0009-0006-0373-5370"]},"institutions":[{"id":"https://openalex.org/I207025910","display_name":"Periyar Maniammai Institute of Science & Technology","ror":"https://ror.org/028ecsj10","country_code":"IN","type":"education","lineage":["https://openalex.org/I207025910"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"N. Siva Jyothi","raw_affiliation_strings":["Department of Physics Periyar Maniammai Institute of Science and Technology  Thanjavur India"],"raw_orcid":"https://orcid.org/0009-0006-0373-5370","affiliations":[{"raw_affiliation_string":"Department of Physics Periyar Maniammai Institute of Science and Technology  Thanjavur India","institution_ids":["https://openalex.org/I207025910"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109337317","display_name":"J. Senthil kumar","orcid":"https://orcid.org/0000-0003-2586-6620","observed_orcids":["https://orcid.org/0000-0003-2586-6620"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"J. Senthil Kumar","raw_affiliation_strings":["PG & Research Department of Physics Thanthai Periyar Government Arts and Science College Tiruchirappalli India"],"raw_orcid":"https://orcid.org/0000-0003-2586-6620","affiliations":[{"raw_affiliation_string":"PG & Research Department of Physics Thanthai Periyar Government Arts and Science College Tiruchirappalli India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003757349","display_name":"Abdelatif Messaoudi","orcid":"https://orcid.org/0000-0002-7089-1086","observed_orcids":["https://orcid.org/0000-0002-7089-1086","https://orcid.org/0000-0002-0697-8363"]},"institutions":[{"id":"https://openalex.org/I162489102","display_name":"University of Batna 1","ror":"https://ror.org/04hrbe508","country_code":"DZ","type":"education","lineage":["https://openalex.org/I162489102"]}],"countries":["DZ"],"is_corresponding":true,"raw_author_name":"Abdelatif Messaoudi","raw_affiliation_strings":["Laboratory of Materials Chemistry and the Living: Activity & Reactivity (LCMVAR) Department of Chemistry Faculty of Matter Sciences University of Batna 1 Batna Algeria"],"raw_orcid":"https://orcid.org/0000-0002-7089-1086","affiliations":[{"raw_affiliation_string":"Laboratory of Materials Chemistry and the Living: Activity & Reactivity (LCMVAR) Department of Chemistry Faculty of Matter Sciences University of Batna 1 Batna Algeria","institution_ids":["https://openalex.org/I162489102"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025000907","display_name":"S. Sumathi","orcid":"https://orcid.org/0009-0006-4089-0775","observed_orcids":["https://orcid.org/0009-0006-4089-0775"]},"institutions":[{"id":"https://openalex.org/I98499257","display_name":"Kalasalingam Academy of Research and Education","ror":"https://ror.org/04fm2fn75","country_code":"IN","type":"education","lineage":["https://openalex.org/I98499257"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"S. Sumathi","raw_affiliation_strings":["Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India"],"raw_orcid":"https://orcid.org/0009-0006-4089-0775","affiliations":[{"raw_affiliation_string":"Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India","institution_ids":["https://openalex.org/I98499257"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5122308909","display_name":"N. Karthik","orcid":"https://orcid.org/0009-0008-9422-4350","observed_orcids":["https://orcid.org/0009-0008-9422-4350"]},"institutions":[{"id":"https://openalex.org/I98499257","display_name":"Kalasalingam Academy of Research and Education","ror":"https://ror.org/04fm2fn75","country_code":"IN","type":"education","lineage":["https://openalex.org/I98499257"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"N. Karthik","raw_affiliation_strings":["Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India"],"raw_orcid":"https://orcid.org/0009-0008-9422-4350","affiliations":[{"raw_affiliation_string":"Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India","institution_ids":["https://openalex.org/I98499257"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035875665","display_name":"S. Jeyavijayan","orcid":"https://orcid.org/0000-0001-7763-4659","observed_orcids":["https://orcid.org/0000-0001-7763-4659"]},"institutions":[{"id":"https://openalex.org/I98499257","display_name":"Kalasalingam Academy of Research and Education","ror":"https://ror.org/04fm2fn75","country_code":"IN","type":"education","lineage":["https://openalex.org/I98499257"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"S. Jeyavijayan","raw_affiliation_strings":["Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India"],"raw_orcid":"https://orcid.org/0000-0001-7763-4659","affiliations":[{"raw_affiliation_string":"Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil India","institution_ids":["https://openalex.org/I98499257"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5003757349","https://openalex.org/A5035875665"],"corresponding_institution_ids":["https://openalex.org/I162489102","https://openalex.org/I98499257"],"apc_list":{"value":3880,"currency":"USD","value_usd":3880},"apc_paid":null,"fwci":29.9421,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.99912192,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"23","issue":"2","first_page":"e02998","last_page":"e02998"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10274","display_name":"Heterocyclic Compound Synthesis and Bioactivity","score":0.32690000534057617,"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":0.32690000534057617,"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":0.25589999556541443,"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":0.23389999568462372,"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/benzothiazole-derivatives","display_name":"benzothiazole derivatives","score":0.9860000014305115},{"id":"https://openalex.org/keywords/anticancer-agents","display_name":"anticancer agents","score":0.796999990940094},{"id":"https://openalex.org/keywords/breast-cancer","display_name":"breast cancer","score":0.972000002861023},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7620000243186951},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.7770000100135803},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.8119999766349792},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.4300000071525574},{"id":"https://openalex.org/keywords/cytotoxicity","display_name":"cytotoxicity","score":0.6610000133514404},{"id":"https://openalex.org/keywords/mcf-7-cells","display_name":"MCF-7 cells","score":0.9909999966621399},{"id":"https://openalex.org/keywords/admet-prediction","display_name":"ADMET prediction","score":0.8769999742507935},{"id":"https://openalex.org/keywords/vibrational-spectroscopy","display_name":"vibrational spectroscopy","score":0.6990000009536743}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8352000117301941},{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.6668000221252441},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6061000227928162},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5735999941825867},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.5659000277519226},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5525000095367432},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.44290000200271606},{"id":"https://openalex.org/C7214806","wikidata":"https://www.wikidata.org/wiki/Q2957735","display_name":"Mulliken population analysis","level":3,"score":0.42239999771118164},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.383899986743927},{"id":"https://openalex.org/C41847442","wikidata":"https://www.wikidata.org/wiki/Q916723","display_name":"Lipinski's rule of five","level":4,"score":0.38370001316070557},{"id":"https://openalex.org/C109316439","wikidata":"https://www.wikidata.org/wiki/Q246181","display_name":"Cytotoxicity","level":3,"score":0.3418999910354614},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.32659998536109924},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3116999864578247},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.31130000948905945},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.3034999966621399},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.2953999936580658},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.2903999984264374},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.288100004196167},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.27630001306533813},{"id":"https://openalex.org/C530470458","wikidata":"https://www.wikidata.org/wiki/Q128581","display_name":"Breast cancer","level":3,"score":0.26440000534057617}],"mesh":[{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001943","descriptor_name":"Breast Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D001943","descriptor_name":"Breast Neoplasms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001943","descriptor_name":"Breast Neoplasms","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":true},{"descriptor_ui":"D004354","descriptor_name":"Drug Screening Assays, Antitumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D005260","descriptor_name":"Female","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D061986","descriptor_name":"MCF-7 Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1002/cbdv.202502998","doi":"https://doi.org/10.1002/cbdv.202502998","is_oa":false,"landing_page_url":"https://doi.org/10.1002/cbdv.202502998","pdf_url":null,"source":{"id":"https://openalex.org/S206700086","display_name":"Chemistry & Biodiversity","issn_l":"1612-1872","issn":["1612-1872","1612-1880"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chemistry & Biodiversity","raw_type":"journal-article"},{"id":"pmid:41631784","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41631784","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":"Chemistry & biodiversity","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.9391000270843506,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":66,"referenced_works":["https://openalex.org/W1887624773","https://openalex.org/W1972295548","https://openalex.org/W2009867031","https://openalex.org/W2023271753","https://openalex.org/W2048421726","https://openalex.org/W2070059498","https://openalex.org/W2088702507","https://openalex.org/W2132525235","https://openalex.org/W2136462125","https://openalex.org/W2143981217","https://openalex.org/W2145275609","https://openalex.org/W2267418317","https://openalex.org/W2593436234","https://openalex.org/W2601619412","https://openalex.org/W2900957533","https://openalex.org/W2969578402","https://openalex.org/W2972710619","https://openalex.org/W2973825412","https://openalex.org/W2992038112","https://openalex.org/W3009176490","https://openalex.org/W3036978567","https://openalex.org/W3080652418","https://openalex.org/W3107366161","https://openalex.org/W3107486771","https://openalex.org/W3159764434","https://openalex.org/W3165402061","https://openalex.org/W3186635936","https://openalex.org/W3215947833","https://openalex.org/W4210272186","https://openalex.org/W4231932059","https://openalex.org/W4246039796","https://openalex.org/W4281567685","https://openalex.org/W4283209596","https://openalex.org/W4298121412","https://openalex.org/W4299348133","https://openalex.org/W4319346586","https://openalex.org/W4328097867","https://openalex.org/W4377141760","https://openalex.org/W4379184391","https://openalex.org/W4385202516","https://openalex.org/W4385325643","https://openalex.org/W4385494016","https://openalex.org/W4386498872","https://openalex.org/W4390543548","https://openalex.org/W4391065947","https://openalex.org/W4392476422","https://openalex.org/W4392726211","https://openalex.org/W4399679236","https://openalex.org/W4401500480","https://openalex.org/W4402131848","https://openalex.org/W4403047073","https://openalex.org/W4403650588","https://openalex.org/W4403872127","https://openalex.org/W4404115885","https://openalex.org/W4405247302","https://openalex.org/W4405262366","https://openalex.org/W4405886645","https://openalex.org/W4406070698","https://openalex.org/W4408756916","https://openalex.org/W4408802487","https://openalex.org/W4410237163","https://openalex.org/W4411147334","https://openalex.org/W4412465593","https://openalex.org/W4412704636","https://openalex.org/W4412816180","https://openalex.org/W4415760895"],"related_works":["https://openalex.org/W4312983175","https://openalex.org/W4415760895","https://openalex.org/W7138449743","https://openalex.org/W7167729099","https://openalex.org/W2604808149","https://openalex.org/W7154583806","https://openalex.org/W4401500480","https://openalex.org/W7165961020","https://openalex.org/W4416307889","https://openalex.org/W4400743197"],"abstract_inverted_index":{"ABSTRACT":[0],"This":[1],"work":[2],"presents":[3],"an":[4,163],"integrated":[5],"spectroscopic":[6],"and":[7,22,40,61,69,78,95,103,112,140,146,183],"theoretical":[8],"investigation":[9],"of":[10,151,167],"2\u2010(benzothiazolylthio)acetic":[11],"acid":[12],"(BTA).":[13],"Experimental":[14],"characterization":[15],"was":[16,153],"performed":[17],"using":[18,58,80,155],"FT\u2010IR,":[19],"FT\u2010Raman,":[20],"XRD,":[21],"UV\u2013Vis":[23,72],"techniques,":[24],"while":[25,106],"quantum":[26],"chemical":[27],"studies":[28,119],"were":[29,56,75],"carried":[30],"out":[31],"at":[32],"the":[33,47,51,88,156,177,198],"DFT/B3LYP/6\u2010311++G(d,p)":[34],"level.":[35],"The":[36,149],"simulated":[37],"XRD":[38],"pattern":[39],"calculated":[41],"vibrational":[42],"frequencies":[43],"agreed":[44],"well":[45],"with":[46],"experimental":[48],"results,":[49],"validating":[50],"molecular":[52],"structure.":[53],"Electronic":[54],"features":[55],"explored":[57],"MEP":[59],"mapping":[60],"Mulliken":[62],"population":[63],"analysis,":[64],"which":[65,170],"revealed":[66,124],"charge":[67],"distributions":[68],"reactive":[70],"regions.":[71],"absorption":[73],"bands":[74],"examined":[76],"experimentally":[77],"reproduced":[79],"TD\u2010DFT.":[81],"NBO":[82],"analysis":[83,94],"identified":[84],"intramolecular":[85],"interactions":[86],"supporting":[87],"molecule's":[89],"bioactive":[90],"potential.":[91],"Hirshfeld":[92],"surface":[93],"fingerprint":[96],"plots":[97],"provided":[98],"further":[99],"insight":[100],"into":[101],"intra\u2010":[102],"intermolecular":[104],"contacts,":[105],"topological":[107],"descriptors,":[108],"including":[109],"ELF,":[110],"LOL,":[111],"RDG":[113],"clarified":[114],"bonding":[115],"characteristics.":[116],"Molecular":[117,133],"docking":[118],"against":[120],"breast":[121,158],"cancer\u2010related":[122],"proteins":[123],"binding":[125],"affinities":[126],"ranging":[127],"from":[128],"\u22126.9":[129],"to":[130,197],"\u22126.6":[131],"kcal/mol.":[132],"dynamics":[134],"simulations":[135],"demonstrated":[136],"stable":[137],"ligand\u2013protein":[138],"complexes,":[139],"ADMET":[141],"predictions":[142],"indicated":[143],"favorable":[144,172],"pharmacokinetic":[145],"toxicity":[147],"profiles.":[148],"cytotoxicity":[150],"BTA":[152,187],"evaluated":[154],"MCF\u20107":[157],"cancer":[159,192],"cell":[160],"line,":[161],"yielding":[162],"IC":[164],"50":[165],"value":[166],"14.15":[168],"\u00b5g/mL,":[169],"indicates":[171],"anticancer":[173],"activity.":[174],"Taken":[175],"together,":[176],"combined":[178],"spectroscopic,":[179],"computational,":[180],"docking,":[181],"dynamics,":[182],"pharmacological":[184],"findings":[185],"highlight":[186],"as":[188],"a":[189],"promising":[190],"anti\u2010breast":[191],"candidate,":[193],"showing":[194],"comparable":[195],"potential":[196],"standard":[199],"drug":[200],"anastrozole.":[201]},"counts_by_year":[{"year":2026,"cited_by_count":20}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2026-02-04T00:00:00"}