{"id":"https://openalex.org/W4409404439","doi":"https://doi.org/10.1021/acs.jcim.5c00106","title":"Exploring Metformin\u2019s Therapeutic Potential for Alzheimer\u2019s Disease: An In-Silico Perspective Using Well-Tempered Funnel Metadynamics","display_name":"Exploring Metformin\u2019s Therapeutic Potential for Alzheimer\u2019s Disease: An In-Silico Perspective Using Well-Tempered Funnel Metadynamics","publication_year":2025,"publication_date":"2025-04-14","ids":{"openalex":"https://openalex.org/W4409404439","doi":"https://doi.org/10.1021/acs.jcim.5c00106","pmid":"https://pubmed.ncbi.nlm.nih.gov/40223238"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00106","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00106","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","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/A5101785455","display_name":"Sunandini Swain","orcid":"https://orcid.org/0009-0003-0560-1358"},"institutions":[{"id":"https://openalex.org/I132153292","display_name":"Indian Institute of Technology Patna","ror":"https://ror.org/01ft5vz71","country_code":"IN","type":"education","lineage":["https://openalex.org/I132153292"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Sunandini Swain","raw_affiliation_strings":["Department of Chemical and Biochemical Engineering","Indian Institute of Technology Patna"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biochemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Indian Institute of Technology Patna","institution_ids":["https://openalex.org/I132153292"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018170987","display_name":"Atanu K. Metya","orcid":"https://orcid.org/0000-0002-9778-8126"},"institutions":[{"id":"https://openalex.org/I132153292","display_name":"Indian Institute of Technology Patna","ror":"https://ror.org/01ft5vz71","country_code":"IN","type":"education","lineage":["https://openalex.org/I132153292"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Atanu K. Metya","raw_affiliation_strings":["Department of Chemical and Biochemical Engineering","Indian Institute of Technology Patna"],"affiliations":[{"raw_affiliation_string":"Department of Chemical and Biochemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Indian Institute of Technology Patna","institution_ids":["https://openalex.org/I132153292"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5101785455"],"corresponding_institution_ids":["https://openalex.org/I132153292"],"apc_list":null,"apc_paid":null,"fwci":11.1165,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.98422906,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"65","issue":"8","first_page":"4163","last_page":"4172"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9962000250816345,"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"}},{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9905999898910522,"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/metformin","display_name":"Metformin","score":0.6472786664962769},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.61958909034729},{"id":"https://openalex.org/keywords/perspective","display_name":"Perspective (graphical)","score":0.5905258059501648},{"id":"https://openalex.org/keywords/metadynamics","display_name":"Metadynamics","score":0.5797306299209595},{"id":"https://openalex.org/keywords/disease","display_name":"Disease","score":0.44210413098335266},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.43282458186149597},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.37970787286758423},{"id":"https://openalex.org/keywords/neuroscience","display_name":"Neuroscience","score":0.33053451776504517},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.3242506980895996},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.30223965644836426},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.28271961212158203},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.27049607038497925},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2445576786994934},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.22517991065979004},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.21128332614898682},{"id":"https://openalex.org/keywords/endocrinology","display_name":"Endocrinology","score":0.1958976686000824},{"id":"https://openalex.org/keywords/diabetes-mellitus","display_name":"Diabetes mellitus","score":0.1463319957256317},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.11415508389472961},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11391490697860718},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.09803009033203125}],"concepts":[{"id":"https://openalex.org/C2780323712","wikidata":"https://www.wikidata.org/wiki/Q19484","display_name":"Metformin","level":3,"score":0.6472786664962769},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.61958909034729},{"id":"https://openalex.org/C12713177","wikidata":"https://www.wikidata.org/wiki/Q1900281","display_name":"Perspective (graphical)","level":2,"score":0.5905258059501648},{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.5797306299209595},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.44210413098335266},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.43282458186149597},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.37970787286758423},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.33053451776504517},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3242506980895996},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.30223965644836426},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.28271961212158203},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.27049607038497925},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2445576786994934},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22517991065979004},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.21128332614898682},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.1958976686000824},{"id":"https://openalex.org/C555293320","wikidata":"https://www.wikidata.org/wiki/Q12206","display_name":"Diabetes mellitus","level":2,"score":0.1463319957256317},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.11415508389472961},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11391490697860718},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.09803009033203125},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"D007004","descriptor_name":"Hypoglycemic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D007004","descriptor_name":"Hypoglycemic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D007004","descriptor_name":"Hypoglycemic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D007004","descriptor_name":"Hypoglycemic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D007004","descriptor_name":"Hypoglycemic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007004","descriptor_name":"Hypoglycemic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008687","descriptor_name":"Metformin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00106","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00106","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40223238","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40223238","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,"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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W181625154","https://openalex.org/W1508589930","https://openalex.org/W1515929023","https://openalex.org/W1937811167","https://openalex.org/W1976499671","https://openalex.org/W1986986500","https://openalex.org/W2001996470","https://openalex.org/W2015220759","https://openalex.org/W2017150228","https://openalex.org/W2029667189","https://openalex.org/W2034126231","https://openalex.org/W2044172327","https://openalex.org/W2048294165","https://openalex.org/W2050215927","https://openalex.org/W2056418498","https://openalex.org/W2057477511","https://openalex.org/W2067174909","https://openalex.org/W2072683434","https://openalex.org/W2080669209","https://openalex.org/W2086679674","https://openalex.org/W2087947213","https://openalex.org/W2131819352","https://openalex.org/W2134967712","https://openalex.org/W2142587255","https://openalex.org/W2147993766","https://openalex.org/W2160544821","https://openalex.org/W2162361973","https://openalex.org/W2323836282","https://openalex.org/W2341543711","https://openalex.org/W2341926217","https://openalex.org/W2461650599","https://openalex.org/W2540170459","https://openalex.org/W2591101673","https://openalex.org/W2796303051","https://openalex.org/W2893736020","https://openalex.org/W2978031532","https://openalex.org/W3069883202","https://openalex.org/W3115718674","https://openalex.org/W3205716724","https://openalex.org/W4200318761","https://openalex.org/W4288068670","https://openalex.org/W4322722320","https://openalex.org/W4323818569","https://openalex.org/W4387259038","https://openalex.org/W4388365576","https://openalex.org/W4400612572"],"related_works":["https://openalex.org/W2513589746","https://openalex.org/W2153919606","https://openalex.org/W2003194288","https://openalex.org/W2213189664","https://openalex.org/W2074002899","https://openalex.org/W2062254828","https://openalex.org/W4237480606","https://openalex.org/W2936968863","https://openalex.org/W1971792277","https://openalex.org/W3026240506"],"abstract_inverted_index":{"Alzheimer's":[0],"disease":[1],"(AD),":[2],"often":[3],"referred":[4],"to":[5,15,114,234],"as":[6,26,190],"the":[7,10,54,71,76,106,116,143,152,157,163,177,193,206,249,263,278],"\"diabetes":[8],"of":[9,43,56,64,79,120,154,160,165,240,253,280],"brain\",":[11],"is":[12,33,221,232],"intricately":[13],"linked":[14],"insulin":[16],"resistance.":[17],"Metformin,":[18],"a":[19,27,50,95,125],"first-line":[20],"antidiabetic":[21],"drug,":[22],"has":[23],"been":[24],"anticipated":[25],"potential":[28,41,276],"treatment":[29],"for":[30,62,128,176],"AD":[31,47,82],"and":[32,105,118,122,132,148,168,185,200,213,272],"currently":[34],"undergoing":[35],"phase":[36],"3":[37],"clinical":[38],"trials.":[39],"The":[40,130,173],"success":[42],"metformin":[44,80,121,137,155,254,269],"in":[45,53,89,146,227,277],"treating":[46],"could":[48],"herald":[49],"new":[51],"era":[52],"management":[55],"this":[57,69,90],"debilitating":[58],"disease,":[59],"providing":[60],"hope":[61],"millions":[63],"people":[65],"affected":[66],"worldwide.":[67],"Despite":[68],"fact,":[70],"precise":[72],"molecular":[73,101,194],"mechanisms":[74],"underlying":[75],"therapeutic":[77],"effects":[78],"on":[81],"remain":[83],"poorly":[84],"understood.":[85],"To":[86,204],"pursue":[87],"this,":[88],"present":[91],"work,":[92],"we":[93],"implement":[94],"comprehensive":[96],"computational":[97],"approach":[98,215],"combining":[99],"classical":[100],"dynamics":[102,117],"(MD)":[103],"simulations":[104,134],"advanced":[107],"enhanced":[108],"sampling":[109],"technique":[110],"funnel":[111],"metadynamics":[112],"(FM)":[113],"explore":[115],"affinity":[119],"acetylcholinesterase":[123],"(AChE),":[124],"novel":[126],"target":[127],"AD.":[129,281],"MD":[131],"FM":[133,201,214],"suggest":[135],"that":[136],"induces":[138],"significant":[139],"configurational":[140,265],"changes":[141,266],"within":[142,270],"AChE,":[144],"resulting":[145],"weak":[147],"nonspecific":[149],"binding.":[150],"Furthermore,":[151],"presence":[153],"alters":[156],"conformational":[158],"landscape":[159],"AChE":[161,271],"causing":[162],"emergence":[164],"metastable":[166],"states":[167],"less":[169],"rigid":[170],"binding":[171,174,207,242],"patterns.":[172],"energies":[175],"metformin-AChE":[178],"complex":[179],"are":[180],"-4.89":[181],"\u00b1":[182,187],"1.2":[183],"kcal/mol":[184],"-1.68":[186],"0.2":[188],"kcal/mol,":[189],"estimated":[191,233],"through":[192],"mechanics":[195],"Poisson-Boltzmann":[196],"surface":[197],"area":[198],"(MMPBSA)":[199],"approaches,":[202],"respectively.":[203],"elucidate":[205],"energy":[208,243],"relevance":[209],"calculated":[210,222],"by":[211,268],"MMPBSA":[212],"with":[216,245],"experimental":[217,229],"inhibitory":[218,251],"potency,":[219],"\u0394<i>G</i><sub>exp</sub>":[220,231],"using":[223],"IC<sub>50</sub>":[224],"value":[225],"reported":[226],"prior":[228],"studies.":[230],"be":[235],"-3.59":[236],"kcal/mol.":[237],"A":[238],"comparison":[239],"these":[241],"values":[244],"different":[246],"methods":[247],"highlights":[248],"moderate":[250],"potency":[252],"toward":[255],"AChE.":[256],"This":[257],"work":[258],"provides":[259],"molecular-level":[260],"insights":[261],"emphasizing":[262],"dynamic":[264],"induced":[267],"underscores":[273],"its":[274],"translational":[275],"repurposing":[279]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":4}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}
