{"id":"https://openalex.org/W7214487384","doi":"https://doi.org/10.1038/s41598-026-72710-9","title":"Synthesis, single crystal analysis, hirshfeld surface analysis, computational insights of thiophene-linked triazole derivatives and evaluation of their BACE-1 inhibition","display_name":"Synthesis, single crystal analysis, hirshfeld surface analysis, computational insights of thiophene-linked triazole derivatives and evaluation of their BACE-1 inhibition","publication_year":2026,"publication_date":"2026-09-26","ids":{"openalex":"https://openalex.org/W7214487384","doi":"https://doi.org/10.1038/s41598-026-72710-9"},"language":"en","primary_location":{"id":"doi:10.1038/s41598-026-72710-9","doi":"https://doi.org/10.1038/s41598-026-72710-9","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41598-026-72710-9","pdf_url":"https://www.nature.com/articles/s41598-026-72710-9_reference.pdf","source":{"id":"https://openalex.org/S196734849","display_name":"Scientific Reports","issn_l":"2045-2322","issn":["2045-2322"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","doaj","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Scientific Reports","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.nature.com/articles/s41598-026-72710-9_reference.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5152966152","display_name":"M. Yogeesh","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I164861460","display_name":"Manipal Academy of Higher Education","ror":"https://ror.org/02xzytt36","country_code":"IN","type":"education","lineage":["https://openalex.org/I164861460"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"M. Yogeesh","raw_affiliation_strings":["Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, India","institution_ids":["https://openalex.org/I164861460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121820812","display_name":"Ancilla Dsouza","orcid":"https://orcid.org/0009-0003-9688-345X","observed_orcids":["https://orcid.org/0009-0003-9688-345X"]},"institutions":[{"id":"https://openalex.org/I164861460","display_name":"Manipal Academy of Higher Education","ror":"https://ror.org/02xzytt36","country_code":"IN","type":"education","lineage":["https://openalex.org/I164861460"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Ancilla Dsouza","raw_affiliation_strings":["Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, India","institution_ids":["https://openalex.org/I164861460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015135401","display_name":"Keshav Kumar Harish","orcid":"https://orcid.org/0009-0003-4699-1815","observed_orcids":["https://orcid.org/0009-0003-4699-1815"]},"institutions":[{"id":"https://openalex.org/I204743663","display_name":"University of Mysore","ror":"https://ror.org/012bxv356","country_code":"IN","type":"education","lineage":["https://openalex.org/I204743663"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Keshav Kumar Harish","raw_affiliation_strings":["Department of Studies in Physics, University of Mysore, Manasagangotri, Mysuru, 06, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Studies in Physics, University of Mysore, Manasagangotri, Mysuru, 06, India","institution_ids":["https://openalex.org/I204743663"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114213081","display_name":"Kishore Srinivasan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I164861460","display_name":"Manipal Academy of Higher Education","ror":"https://ror.org/02xzytt36","country_code":"IN","type":"education","lineage":["https://openalex.org/I164861460"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Kishore Srinivasan","raw_affiliation_strings":["Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India","institution_ids":["https://openalex.org/I164861460"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071085181","display_name":"Mahendra Madegowda","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I204743663","display_name":"University of Mysore","ror":"https://ror.org/012bxv356","country_code":"IN","type":"education","lineage":["https://openalex.org/I204743663"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Mahendra Madegowda","raw_affiliation_strings":["Department of Studies in Physics, University of Mysore, Manasagangotri, Mysuru, 06, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Studies in Physics, University of Mysore, Manasagangotri, Mysuru, 06, India","institution_ids":["https://openalex.org/I204743663"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152966794","display_name":"H. Raghu Chandrashekar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I164861460","display_name":"Manipal Academy of Higher Education","ror":"https://ror.org/02xzytt36","country_code":"IN","type":"education","lineage":["https://openalex.org/I164861460"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"H. Raghu Chandrashekar","raw_affiliation_strings":["Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, India","institution_ids":["https://openalex.org/I164861460"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063132493","display_name":"Nitinkumar S. Shetty","orcid":"https://orcid.org/0000-0002-7590-1693","observed_orcids":["https://orcid.org/0000-0002-7590-1693"]},"institutions":[{"id":"https://openalex.org/I164861460","display_name":"Manipal Academy of Higher Education","ror":"https://ror.org/02xzytt36","country_code":"IN","type":"education","lineage":["https://openalex.org/I164861460"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Nitinkumar S. Shetty","raw_affiliation_strings":["Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, India"],"raw_orcid":"https://orcid.org/0000-0002-7590-1693","affiliations":[{"raw_affiliation_string":"Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, India","institution_ids":["https://openalex.org/I164861460"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5063132493"],"corresponding_institution_ids":["https://openalex.org/I164861460"],"apc_list":{"value":2690,"currency":"USD","value_usd":2690},"apc_paid":{"value":2690,"currency":"USD","value_usd":2690},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.57853624,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.38600000739097595,"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.38600000739097595,"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/T10464","display_name":"Crystal structures of chemical compounds","score":0.20360000431537628,"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/T10274","display_name":"Heterocyclic Compound Synthesis and Bioactivity","score":0.10890000313520432,"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/bace1-inhibitors","display_name":"BACE1 inhibitors","score":0.9190000295639038},{"id":"https://openalex.org/keywords/alzheimer-s-disease","display_name":"Alzheimer's disease","score":0.7350000143051147},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"crystal structure","score":0.7720000147819519},{"id":"https://openalex.org/keywords/hirshfeld-surface-analysis","display_name":"Hirshfeld surface analysis","score":0.9200000166893005},{"id":"https://openalex.org/keywords/molecular-packing","display_name":"molecular packing","score":0.6399999856948853},{"id":"https://openalex.org/keywords/intermolecular-interactions","display_name":"intermolecular interactions","score":0.8730000257492065},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.9679999947547913},{"id":"https://openalex.org/keywords/pi-pi-stacking","display_name":"\u03c0-\u03c0 stacking","score":0.7540000081062317},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7829999923706055},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.9409999847412109},{"id":"https://openalex.org/keywords/frontier-molecular-orbitals","display_name":"frontier molecular orbitals","score":0.8500000238418579},{"id":"https://openalex.org/keywords/molecular-electrostatic-potential","display_name":"molecular electrostatic potential","score":0.9810000061988831},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.7929999828338623}],"concepts":[{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.7788000106811523},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5856000185012817},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.570900022983551},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.5648999810218811},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5625},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5555999875068665},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5331000089645386},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5055999755859375},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5041000247001648},{"id":"https://openalex.org/C73922627","wikidata":"https://www.wikidata.org/wiki/Q754943","display_name":"Single crystal","level":2,"score":0.4837999939918518},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4187999963760376},{"id":"https://openalex.org/C2777907353","wikidata":"https://www.wikidata.org/wiki/Q903341","display_name":"Triazole","level":2,"score":0.4122999906539917},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.37310001254081726},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35010001063346863},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3495999872684479},{"id":"https://openalex.org/C2777735830","wikidata":"https://www.wikidata.org/wiki/Q6507061","display_name":"Molecular binding","level":3,"score":0.33149999380111694},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.323199987411499},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.3179999887943268},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.31349998712539673},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.3125999867916107},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.3037000000476837},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.2919999957084656},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.28519999980926514},{"id":"https://openalex.org/C186399102","wikidata":"https://www.wikidata.org/wiki/Q903517","display_name":"Chemical stability","level":2,"score":0.2815000116825104},{"id":"https://openalex.org/C3020346381","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular interaction","level":4,"score":0.26759999990463257},{"id":"https://openalex.org/C2781285689","wikidata":"https://www.wikidata.org/wiki/Q21921428","display_name":"Crystal (programming language)","level":2,"score":0.2635999917984009}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1038/s41598-026-72710-9","doi":"https://doi.org/10.1038/s41598-026-72710-9","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41598-026-72710-9","pdf_url":"https://www.nature.com/articles/s41598-026-72710-9_reference.pdf","source":{"id":"https://openalex.org/S196734849","display_name":"Scientific Reports","issn_l":"2045-2322","issn":["2045-2322"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","doaj","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Scientific Reports","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1038/s41598-026-72710-9","doi":"https://doi.org/10.1038/s41598-026-72710-9","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41598-026-72710-9","pdf_url":"https://www.nature.com/articles/s41598-026-72710-9_reference.pdf","source":{"id":"https://openalex.org/S196734849","display_name":"Scientific Reports","issn_l":"2045-2322","issn":["2045-2322"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-class-a","anvur-scientific","cwts-core","doaj","dongbi-c","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Scientific Reports","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.504800021648407,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320318872","display_name":"Manipal Academy of Higher Education","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214487384.pdf","grobid_xml":"https://content.openalex.org/works/W7214487384.grobid-xml"},"referenced_works_count":5,"referenced_works":["https://openalex.org/W3084269316","https://openalex.org/W4391269918","https://openalex.org/W4392896378","https://openalex.org/W4400082866","https://openalex.org/W7164529431"],"related_works":["https://openalex.org/W2049646730","https://openalex.org/W7204760867","https://openalex.org/W7203870482","https://openalex.org/W2902556622","https://openalex.org/W4387454106","https://openalex.org/W2083438827","https://openalex.org/W3002543778","https://openalex.org/W7154571652","https://openalex.org/W4392809313","https://openalex.org/W291502249"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"new":[2],"series":[3],"of":[4,24,53,121,145],"triazole-based":[5],"derivatives":[6],"was":[7],"synthesized":[8,67],"and":[9,17,39,109,114,149,170],"comprehensively":[10],"characterized":[11],"by":[12],"FTIR,":[13],"NMR,":[14],"Mass":[15],"Spectrometry,":[16],"single-crystal":[18],"X-ray":[19],"diffraction.":[20],"Detailed":[21],"crystallographic":[22],"investigations":[23],"compound":[25,180],"6f":[26,46,123,181],",":[27,111,182],"bearing":[28],"a":[29,62,91,128],"4-methoxy":[30],"substituent,":[31],"revealed":[32],"significant":[33],"insights":[34,166],"into":[35,167],"its":[36,59],"molecular":[37,88,115,147,150],"packing":[38],"intermolecular":[40],"interactions.":[41],"Biological":[42],"evaluation":[43],"demonstrated":[44],"that":[45,73,176],"achieved":[47],"approximately":[48],"54.56":[49],"\u00b1":[50],"3.09%":[51],"inhibition":[52],"BACE-1":[54,97,190],"at":[55],"10":[56],"\u03bcM,":[57],"underscoring":[58],"potential":[60,152],"as":[61,189],"lead":[63],"candidate":[64],"among":[65],"the":[66,96,119,122,156,160],"triazoles.":[68],"Structure\u2013activity":[69],"relationship":[70],"analysis":[71],"indicated":[72],"electron-donating":[74],"substituents":[75],"may":[76],"enhance":[77],"inhibitory":[78],"activity.":[79],"Complementary":[80],"in":[81],"silico":[82],"analyses":[83],"substantiated":[84],"these":[85],"findings,":[86],"where":[87],"docking":[89],"predicted":[90],"favorable":[92],"binding":[93],"orientation":[94],"within":[95],"active":[98],"site,":[99],"involving":[100],"\u03c0\u2013\u03c0":[101],"stacking":[102],"interactions":[103],"with":[104,136,159],"PHE":[105],"108":[106],"(":[107],"6a-g":[108],"7c":[110],"7f":[112],"),":[113],"dynamics":[116],"simulations":[117],"confirmed":[118,134],"stability":[120],"-BACE-1":[124],"(2VA7)":[125],"complex":[126],"over":[127],"100":[129],"ns":[130],"trajectory.":[131],"Drug-likeness":[132],"profiling":[133],"compliance":[135],"Lipinski\u2019s":[137],"rule,":[138],"while":[139],"density":[140],"functional":[141,158],"theory":[142],"(DFT)":[143],"calculations":[144],"frontier":[146],"orbitals":[148],"electrostatic":[151],"mapping,":[153],"performed":[154],"using":[155],"B3LYP":[157],"6-31G**":[161],"basis":[162],"set,":[163],"provided":[164],"valuable":[165],"electronic":[168],"properties":[169],"reactive":[171],"regions.":[172],"These":[173],"findings":[174],"suggest":[175],"thiophene-triazole":[177],"hybrids,":[178],"particularly":[179],"are":[183],"promising":[184],"scaffolds":[185],"for":[186],"future":[187],"exploration":[188],"inhibitors.":[191]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-09-27T00:00:00"}