{"id":"https://openalex.org/W4400729908","doi":"https://doi.org/10.1021/acs.molpharmaceut.4c00313","title":"Modeling the Structure of Ketoprofen-Poly(vinylpyrrolidone) Amorphous Solid Dispersions with Empirical Potential Structure Refinements of X-ray Scattering Data","display_name":"Modeling the Structure of Ketoprofen-Poly(vinylpyrrolidone) Amorphous Solid Dispersions with Empirical Potential Structure Refinements of X-ray Scattering Data","publication_year":2024,"publication_date":"2024-07-17","ids":{"openalex":"https://openalex.org/W4400729908","doi":"https://doi.org/10.1021/acs.molpharmaceut.4c00313","pmid":"https://pubmed.ncbi.nlm.nih.gov/39018110"},"language":"en","primary_location":{"id":"doi:10.1021/acs.molpharmaceut.4c00313","doi":"https://doi.org/10.1021/acs.molpharmaceut.4c00313","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.molpharmaceut.4c00313","pdf_url":null,"source":{"id":"https://openalex.org/S204562082","display_name":"Molecular Pharmaceutics","issn_l":"1543-8384","issn":["1543-8384","1543-8392"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","doyens","jufo-2","ki-jl-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"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":"Molecular Pharmaceutics","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/A5086599702","display_name":"Stephen K. Wilke","orcid":"https://orcid.org/0000-0003-4674-7049","observed_orcids":["https://orcid.org/0000-0003-4674-7049"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I4210160270","display_name":"Materials Development (United States)","ror":"https://ror.org/05m4zpg77","country_code":"US","type":"company","lineage":["https://openalex.org/I4210160270"]},{"id":"https://openalex.org/I4387156069","display_name":"Advanced Photon Source","ror":"https://ror.org/04qxsr837","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166","https://openalex.org/I4387156069"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Stephen K. Wilke","raw_affiliation_strings":["Materials Development, Inc., Arlington Heights, Illinois 60004, United States","X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"raw_orcid":"https://orcid.org/0000-0003-4674-7049","affiliations":[{"raw_affiliation_string":"Materials Development, Inc., Arlington Heights, Illinois 60004, United States","institution_ids":["https://openalex.org/I4210160270"]},{"raw_affiliation_string":"X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I4387156069"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092877173","display_name":"Abdulrahman Al-Rubkhi","orcid":"https://orcid.org/0000-0002-4524-2682","observed_orcids":["https://orcid.org/0000-0002-4524-2682"]},"institutions":[{"id":"https://openalex.org/I4210160270","display_name":"Materials Development (United States)","ror":"https://ror.org/05m4zpg77","country_code":"US","type":"company","lineage":["https://openalex.org/I4210160270"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Abdulrahman Al-Rubkhi","raw_affiliation_strings":["Materials Development, Inc., Arlington Heights, Illinois 60004, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials Development, Inc., Arlington Heights, Illinois 60004, United States","institution_ids":["https://openalex.org/I4210160270"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078629017","display_name":"Chris J. Benmore","orcid":"https://orcid.org/0000-0001-7007-7749","observed_orcids":["https://orcid.org/0000-0001-7007-7749"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I4387156069","display_name":"Advanced Photon Source","ror":"https://ror.org/04qxsr837","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166","https://openalex.org/I4387156069"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chris J. Benmore","raw_affiliation_strings":["X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I4387156069"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111978282","display_name":"Stephen Robert Byrn","orcid":"https://orcid.org/0000-0002-0464-4968","observed_orcids":["https://orcid.org/0000-0002-0464-4968"]},"institutions":[{"id":"https://openalex.org/I4387156010","display_name":"Improved Pharma (United States)","ror":"https://ror.org/047sq9m91","country_code":"US","type":"company","lineage":["https://openalex.org/I4387156010"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephen R. Byrn","raw_affiliation_strings":["Improved Pharma, West Lafayette, Indiana 47906, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Improved Pharma, West Lafayette, Indiana 47906, United States","institution_ids":["https://openalex.org/I4387156010"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022484995","display_name":"Richard J. Weber","orcid":"https://orcid.org/0000-0002-2145-1279","observed_orcids":["https://orcid.org/0000-0002-2145-1279"]},"institutions":[{"id":"https://openalex.org/I1282105669","display_name":"Argonne National Laboratory","ror":"https://ror.org/05gvnxz63","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166"]},{"id":"https://openalex.org/I4210160270","display_name":"Materials Development (United States)","ror":"https://ror.org/05m4zpg77","country_code":"US","type":"company","lineage":["https://openalex.org/I4210160270"]},{"id":"https://openalex.org/I4387156069","display_name":"Advanced Photon Source","ror":"https://ror.org/04qxsr837","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282105669","https://openalex.org/I1330989302","https://openalex.org/I39565521","https://openalex.org/I40347166","https://openalex.org/I4387156069"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Richard Weber","raw_affiliation_strings":["Materials Development, Inc., Arlington Heights, Illinois 60004, United States","X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials Development, Inc., Arlington Heights, Illinois 60004, United States","institution_ids":["https://openalex.org/I4210160270"]},{"raw_affiliation_string":"X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, Illinois 60439, United States","institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I4387156069"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5086599702"],"corresponding_institution_ids":["https://openalex.org/I1282105669","https://openalex.org/I4210160270","https://openalex.org/I4387156069"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":0.6329,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.56785295,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":96},"biblio":{"volume":"21","issue":"8","first_page":"3967","last_page":"3978"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10256","display_name":"Drug Solubulity and Delivery Systems","score":0.9023000001907349,"subfield":{"id":"https://openalex.org/subfields/3003","display_name":"Pharmaceutical Science"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10256","display_name":"Drug Solubulity and Delivery Systems","score":0.9023000001907349,"subfield":{"id":"https://openalex.org/subfields/3003","display_name":"Pharmaceutical Science"},"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/T11881","display_name":"Crystallization and Solubility Studies","score":0.016100000590085983,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10474","display_name":"Material Dynamics and Properties","score":0.01600000075995922,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/ketoprofen","display_name":"ketoprofen","score":0.9210000038146973},{"id":"https://openalex.org/keywords/polyvinylpyrrolidone","display_name":"polyvinylpyrrolidone","score":0.9990000128746033},{"id":"https://openalex.org/keywords/amorphous-solid-dispersions","display_name":"amorphous solid dispersions","score":1.0},{"id":"https://openalex.org/keywords/empirical-potential-structure-refinement","display_name":"empirical potential structure refinement","score":0.9800000190734863},{"id":"https://openalex.org/keywords/x-ray-total-scattering","display_name":"X-ray total scattering","score":0.8939999938011169},{"id":"https://openalex.org/keywords/amorphous-phase-stability","display_name":"amorphous phase stability","score":0.621999979019165},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7839999794960022},{"id":"https://openalex.org/keywords/drug-excipient-interaction","display_name":"drug-excipient interaction","score":0.8199999928474426},{"id":"https://openalex.org/keywords/drug-loading","display_name":"drug loading","score":0.6830000281333923},{"id":"https://openalex.org/keywords/steric-hindrance","display_name":"steric hindrance","score":0.7940000295639038},{"id":"https://openalex.org/keywords/molecular-structure-modeling","display_name":"molecular structure modeling","score":0.4959999918937683},{"id":"https://openalex.org/keywords/metastability","display_name":"metastability","score":0.4180000126361847}],"concepts":[{"id":"https://openalex.org/C2780744026","wikidata":"https://www.wikidata.org/wiki/Q409192","display_name":"Ketoprofen","level":2,"score":0.8386784791946411},{"id":"https://openalex.org/C56052488","wikidata":"https://www.wikidata.org/wiki/Q103382","display_name":"Amorphous solid","level":2,"score":0.7366299033164978},{"id":"https://openalex.org/C131888329","wikidata":"https://www.wikidata.org/wiki/Q3027679","display_name":"Small-angle X-ray scattering","level":3,"score":0.6265364289283752},{"id":"https://openalex.org/C191486275","wikidata":"https://www.wikidata.org/wiki/Q210028","display_name":"Scattering","level":2,"score":0.5892519950866699},{"id":"https://openalex.org/C2779328170","wikidata":"https://www.wikidata.org/wiki/Q34777","display_name":"X-ray","level":2,"score":0.5185714364051819},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.46481093764305115},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.45883387327194214},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4167018532752991},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.402021586894989},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.21071156859397888},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.1678277850151062},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11350366473197937},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004339","descriptor_name":"Drug Compounding","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004355","descriptor_name":"Drug Stability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007660","descriptor_name":"Ketoprofen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011205","descriptor_name":"Povidone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014961","descriptor_name":"X-Ray Diffraction","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.molpharmaceut.4c00313","doi":"https://doi.org/10.1021/acs.molpharmaceut.4c00313","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.molpharmaceut.4c00313","pdf_url":null,"source":{"id":"https://openalex.org/S204562082","display_name":"Molecular Pharmaceutics","issn_l":"1543-8384","issn":["1543-8384","1543-8392"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","doyens","jufo-2","ki-jl-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"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":"Molecular Pharmaceutics","raw_type":"journal-article"},{"id":"pmid:39018110","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39018110","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":"Molecular pharmaceutics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G8514370851","display_name":"Amorphous Pharmaceutical Product Development Using Containerless Methods","funder_award_id":"R44GM117701","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1590254871","https://openalex.org/W1971890399","https://openalex.org/W1977067909","https://openalex.org/W1978240211","https://openalex.org/W1984510090","https://openalex.org/W1989461604","https://openalex.org/W1993660534","https://openalex.org/W1994370011","https://openalex.org/W1999735687","https://openalex.org/W1999899011","https://openalex.org/W2003334609","https://openalex.org/W2008496538","https://openalex.org/W2014956897","https://openalex.org/W2040630413","https://openalex.org/W2040728633","https://openalex.org/W2041619547","https://openalex.org/W2041993645","https://openalex.org/W2047948690","https://openalex.org/W2051381895","https://openalex.org/W2058947305","https://openalex.org/W2062711436","https://openalex.org/W2075179133","https://openalex.org/W2075476459","https://openalex.org/W2076417187","https://openalex.org/W2128561389","https://openalex.org/W2153813502","https://openalex.org/W2162436885","https://openalex.org/W2488317588","https://openalex.org/W2588546100","https://openalex.org/W2607357814","https://openalex.org/W2761098084","https://openalex.org/W2899158579","https://openalex.org/W2902222588","https://openalex.org/W2924863738","https://openalex.org/W2948004730","https://openalex.org/W2964941116","https://openalex.org/W3008405277","https://openalex.org/W3022243632","https://openalex.org/W3029253293","https://openalex.org/W3206862859","https://openalex.org/W4232536996","https://openalex.org/W4290760336","https://openalex.org/W4296654917","https://openalex.org/W4380290559","https://openalex.org/W4386955428","https://openalex.org/W4387393065","https://openalex.org/W4387710910","https://openalex.org/W4388639594","https://openalex.org/W4392404427"],"related_works":["https://openalex.org/W4392404427","https://openalex.org/W3024344928","https://openalex.org/W7043267053","https://openalex.org/W4405035429","https://openalex.org/W2550533739","https://openalex.org/W3022243632","https://openalex.org/W2323893143","https://openalex.org/W3084964384","https://openalex.org/W1510702371","https://openalex.org/W230800137"],"abstract_inverted_index":{"The":[0,13,82,144],"metastability":[1],"of":[2,15,72,109,136,146,190],"amorphous":[3,16,213],"formulations":[4,214],"poses":[5],"barriers":[6],"to":[7,20,25,37,68,105,113,166,178],"their":[8,26],"safe":[9],"and":[10,34,124,215],"widespread":[11],"commercialization.":[12],"propensity":[14],"solid":[17],"dispersions":[18],"(ASDs)":[19],"crystallize":[21],"is":[22],"directly":[23],"linked":[24],"molecular":[27,70],"structure.":[28],"Amorphous":[29],"structures":[30],"are":[31,95,163,176],"inherently":[32],"complex":[33],"thus":[35],"difficult":[36],"fully":[38],"characterize":[39],"by":[40],"experiments,":[41],"which":[42,51],"makes":[43],"structural":[44,52,210],"simulations":[45,104],"an":[46],"attractive":[47],"route":[48],"for":[49,208],"investigating":[50,209],"characteristics":[53,211],"correlate":[54],"with":[55,76,97,199,218],"ASD":[56],"stability.":[57,220],"In":[58],"this":[59],"study,":[60],"we":[61],"use":[62],"empirical":[63],"potential":[64],"structure":[65],"refinement":[66],"(EPSR)":[67],"create":[69],"models":[71,93],"ketoprofen-poly(vinylpyrrolidone)":[73],"(KTP/PVP)":[74],"ASDs":[75,217],"0-75":[77],"wt":[78,133],"%":[79],"drug":[80,130,156,174],"loading.":[81],"EPSR":[83,111],"technique":[84],"uses":[85],"X-ray":[86,99],"total":[87,200],"scattering":[88,201],"measurements":[89],"as":[90,117],"constraints,":[91],"yielding":[92],"that":[94],"consistent":[96],"the":[98,107,110,159],"data.":[100],"We":[101],"perform":[102],"several":[103],"assess":[106],"sensitivity":[108],"approach":[112],"input":[114],"parameters":[115],"such":[116],"intramolecular":[118],"bond":[119],"rotations,":[120],"PVP":[121,125],"molecule":[122],"length,":[123],"tacticity.":[126],"Even":[127],"at":[128,154,172],"low":[129],"loading":[131],"(25":[132],"%),":[134],"\u223c40%":[135],"KTP":[137,191],"molecules":[138],"participate":[139],"in":[140,180,187,212],"KTP-KTP":[141],"hydrogen":[142,148,182],"bonding.":[143],"extent":[145],"KTP-PVP":[147],"bonding":[149,183],"does":[150],"not":[151],"decrease":[152,186],"significantly":[153],"higher":[155],"loadings.":[157],"However,":[158],"models'":[160],"relative":[161],"uncertainties":[162],"too":[164],"large":[165],"conclude":[167],"whether":[168],"ASDs'":[169],"lower":[170],"stabilities":[171],"high":[173],"loadings":[175],"due":[177],"changes":[179],"drug-excipient":[181],"or":[184],"a":[185,205],"steric":[188],"hindrance":[189],"molecules.":[192],"This":[193],"study":[194],"illustrates":[195],"how":[196],"EPSR,":[197],"combined":[198],"measurements,":[202],"can":[203],"be":[204],"powerful":[206],"tool":[207],"developing":[216],"improved":[219]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2024-07-18T00:00:00"}
