{"id":"https://openalex.org/W3000233650","doi":"https://doi.org/10.1021/acs.jcim.9b01040","title":"Exploring Methamphetamine Nonenantioselectively Targeting Toll-like Receptor 4/Myeloid Differentiation Protein 2 by in Silico Simulations and Wet-Lab Techniques","display_name":"Exploring Methamphetamine Nonenantioselectively Targeting Toll-like Receptor 4/Myeloid Differentiation Protein 2 by in Silico Simulations and Wet-Lab Techniques","publication_year":2020,"publication_date":"2020-01-14","ids":{"openalex":"https://openalex.org/W3000233650","doi":"https://doi.org/10.1021/acs.jcim.9b01040","mag":"3000233650","pmid":"https://pubmed.ncbi.nlm.nih.gov/31935095"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b01040","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01040","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/A5062517992","display_name":"Xiaozheng Zhang","orcid":"https://orcid.org/0000-0003-2449-057X"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210092888","display_name":"Changchun Institute of Applied Chemistry","ror":"https://ror.org/00h52n341","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaozheng Zhang","raw_affiliation_strings":["Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100354980","display_name":"Yibo Wang","orcid":"https://orcid.org/0000-0003-1262-4497"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210092888","display_name":"Changchun Institute of Applied Chemistry","ror":"https://ror.org/00h52n341","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yibo Wang","raw_affiliation_strings":["Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China"],"raw_orcid":"https://orcid.org/0000-0003-1262-4497","affiliations":[{"raw_affiliation_string":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006917915","display_name":"Hongshuang Wang","orcid":"https://orcid.org/0009-0001-8797-4822"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210092888","display_name":"Changchun Institute of Applied Chemistry","ror":"https://ror.org/00h52n341","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongshuang Wang","raw_affiliation_strings":["Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104668908","display_name":"Hongyuan Li","orcid":"https://orcid.org/0000-0001-9858-0426"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210092888","display_name":"Changchun Institute of Applied Chemistry","ror":"https://ror.org/00h52n341","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongyuan Li","raw_affiliation_strings":["Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100707910","display_name":"Tianshu Zhang","orcid":"https://orcid.org/0009-0002-4870-5416"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210092888","display_name":"Changchun Institute of Applied Chemistry","ror":"https://ror.org/00h52n341","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tianshu Zhang","raw_affiliation_strings":["Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029286871","display_name":"Yinghua Peng","orcid":"https://orcid.org/0000-0003-0835-8317"},"institutions":[{"id":"https://openalex.org/I4210138501","display_name":"Chinese Academy of Agricultural Sciences","ror":"https://ror.org/0313jb750","country_code":"CN","type":"government","lineage":["https://openalex.org/I4210127390","https://openalex.org/I4210138501","https://openalex.org/I4210151987"]},{"id":"https://openalex.org/I4210155662","display_name":"Institute of Special Animal and Plant Sciences","ror":"https://ror.org/04c0a2034","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210127390","https://openalex.org/I4210138501","https://openalex.org/I4210151987","https://openalex.org/I4210155662"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yinghua Peng","raw_affiliation_strings":["State Key Laboratory for Molecular Biology of Special Economic Animals, Institute of Special Animal and Plant Sciences, Chinese Academy of Agricultural Sciences, Changchun, Jilin 130112, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory for Molecular Biology of Special Economic Animals, Institute of Special Animal and Plant Sciences, Chinese Academy of Agricultural Sciences, Changchun, Jilin 130112, China","institution_ids":["https://openalex.org/I4210138501","https://openalex.org/I4210155662"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100618787","display_name":"Xiaohui Wang","orcid":"https://orcid.org/0000-0002-3415-5612"},"institutions":[{"id":"https://openalex.org/I126520041","display_name":"University of Science and Technology of China","ror":"https://ror.org/04c4dkn09","country_code":"CN","type":"education","lineage":["https://openalex.org/I126520041","https://openalex.org/I19820366"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210092888","display_name":"Changchun Institute of Applied Chemistry","ror":"https://ror.org/00h52n341","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xiaohui Wang","raw_affiliation_strings":["Department of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China","Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China"],"raw_orcid":"https://orcid.org/0000-0002-3415-5612","affiliations":[{"raw_affiliation_string":"Department of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China","institution_ids":["https://openalex.org/I126520041"]},{"raw_affiliation_string":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, Jilin 130022, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210092888"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5100618787"],"corresponding_institution_ids":["https://openalex.org/I126520041","https://openalex.org/I19820366","https://openalex.org/I4210092888"],"apc_list":null,"apc_paid":null,"fwci":1.2332,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.78788518,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"60","issue":"3","first_page":"1607","last_page":"1613"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10167","display_name":"Influenza Virus Research Studies","score":0.9922000169754028,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10167","display_name":"Influenza Virus Research Studies","score":0.9922000169754028,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10371","display_name":"Immune Response and Inflammation","score":0.9919999837875366,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/meth","display_name":"Meth-","score":0.9551149606704712},{"id":"https://openalex.org/keywords/methamphetamine","display_name":"Methamphetamine","score":0.6965289115905762},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6107126474380493},{"id":"https://openalex.org/keywords/tlr4","display_name":"TLR4","score":0.5888844728469849},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.43123775720596313},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.40491941571235657},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.2907371520996094},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.21580955386161804},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20847749710083008},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18018272519111633},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08184248208999634},{"id":"https://openalex.org/keywords/monomer","display_name":"Monomer","score":0.0705491304397583}],"concepts":[{"id":"https://openalex.org/C2780114369","wikidata":"https://www.wikidata.org/wiki/Q6823535","display_name":"Meth-","level":5,"score":0.9551149606704712},{"id":"https://openalex.org/C2780376393","wikidata":"https://www.wikidata.org/wiki/Q191924","display_name":"Methamphetamine","level":2,"score":0.6965289115905762},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6107126474380493},{"id":"https://openalex.org/C2776070231","wikidata":"https://www.wikidata.org/wiki/Q14914098","display_name":"TLR4","level":3,"score":0.5888844728469849},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.43123775720596313},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.40491941571235657},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2907371520996094},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.21580955386161804},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20847749710083008},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18018272519111633},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08184248208999634},{"id":"https://openalex.org/C166940927","wikidata":"https://www.wikidata.org/wiki/Q178827","display_name":"Monomer","level":3,"score":0.0705491304397583},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0},{"id":"https://openalex.org/C2779989194","wikidata":"https://www.wikidata.org/wiki/Q343016","display_name":"Acrylate","level":4,"score":0.0}],"mesh":[{"descriptor_ui":"D008070","descriptor_name":"Lipopolysaccharides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008070","descriptor_name":"Lipopolysaccharides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008070","descriptor_name":"Lipopolysaccharides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008694","descriptor_name":"Methamphetamine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008694","descriptor_name":"Methamphetamine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008694","descriptor_name":"Methamphetamine","qualifier_ui":null,"qualifier_name":null,"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015398","descriptor_name":"Signal Transduction","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051197","descriptor_name":"Toll-Like Receptor 4","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D051197","descriptor_name":"Toll-Like Receptor 4","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D051197","descriptor_name":"Toll-Like Receptor 4","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","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":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.9b01040","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01040","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:31935095","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31935095","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":[{"id":"https://openalex.org/G3310449875","display_name":null,"funder_award_id":"21850410455","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4854764660","display_name":null,"funder_award_id":"21750110432","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4871948443","display_name":null,"funder_award_id":"20180101021JC","funder_id":"https://openalex.org/F4320310121","funder_display_name":"Natural Science Foundation of Jilin Province"},{"id":"https://openalex.org/G6890854325","display_name":null,"funder_award_id":"21807098","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7425789316","display_name":null,"funder_award_id":"21877106","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8884713483","display_name":null,"funder_award_id":"91956121","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320310121","display_name":"Natural Science Foundation of Jilin Province","ror":null},{"id":"https://openalex.org/F4320317140","display_name":"National Supercomputer Centre in Guangzhou","ror":null},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321133","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W862092125","https://openalex.org/W1549357029","https://openalex.org/W1934404972","https://openalex.org/W1963869935","https://openalex.org/W1968753027","https://openalex.org/W1975744086","https://openalex.org/W1975795041","https://openalex.org/W1977939709","https://openalex.org/W1988795126","https://openalex.org/W1989753444","https://openalex.org/W2012847828","https://openalex.org/W2014118668","https://openalex.org/W2017453007","https://openalex.org/W2023271753","https://openalex.org/W2025116694","https://openalex.org/W2025188861","https://openalex.org/W2038758364","https://openalex.org/W2067174909","https://openalex.org/W2069123478","https://openalex.org/W2073565085","https://openalex.org/W2086957099","https://openalex.org/W2095719702","https://openalex.org/W2102377211","https://openalex.org/W2106140689","https://openalex.org/W2112154906","https://openalex.org/W2115850341","https://openalex.org/W2127934565","https://openalex.org/W2134967712","https://openalex.org/W2141947315","https://openalex.org/W2144598750","https://openalex.org/W2147993766","https://openalex.org/W2150981663","https://openalex.org/W2159759448","https://openalex.org/W2403690341","https://openalex.org/W2412243856","https://openalex.org/W2512851383","https://openalex.org/W2604934259","https://openalex.org/W2758080659","https://openalex.org/W2793104557","https://openalex.org/W2899070097","https://openalex.org/W2948449456","https://openalex.org/W2958530460","https://openalex.org/W2962839503","https://openalex.org/W2973629902","https://openalex.org/W4244457283"],"related_works":["https://openalex.org/W1968048495","https://openalex.org/W2953482605","https://openalex.org/W1909258307","https://openalex.org/W1964582928","https://openalex.org/W2084726585","https://openalex.org/W2157570964","https://openalex.org/W2061584893","https://openalex.org/W2665329839","https://openalex.org/W2090033920","https://openalex.org/W2502438500"],"abstract_inverted_index":{"Methamphetamine":[0],"(METH)":[1],"is":[2,34,45,55,81,108,197],"one":[3],"of":[4,27,68,84,113,129,147,163,203,219],"the":[5,24,48,66,75,98,110,117,159,193,200,215],"highly":[6],"addictive":[7],"nonopioid":[8],"psychostimulants,":[9],"acting":[10],"as":[11,103,105,175,177],"a":[12],"xenobiotic-associated":[13],"molecular":[14,58,201,212],"pattern":[15],"(XAMP)":[16],"to":[17,64,182],"target":[18],"TLR4":[19,49,179],"and":[20,43,70,127,137,154],"activate":[21],"microglia.":[22],"However,":[23],"molecule":[25],"recognition":[26,52,67,202,218],"METH":[28,37,54,95,170,204,224],"by":[29,72,205,229],"innate":[30,50,216],"immune":[31,51,217],"receptor":[32],"TLR4/MD-2":[33,73,141,150,173],"not":[35],"well-understood.":[36],"exists":[38],"in":[39,199],"two":[40],"enantiomeric":[41],"forms,":[42],"it":[44],"unclear":[46],"whether":[47],"with":[53,149,172,189],"stereoselective.":[56],"Herein,":[57],"dynamics":[59,145],"(MDs)":[60],"simulations":[61,92],"were":[62],"performed":[63],"dissect":[65],"(+)-METH":[69,138,155],"(\u2212)-METH":[71,136,153],"at":[74],"atomic":[76],"level.":[77],"Amphetamine":[78],"(AMPH),":[79],"which":[80,221],"an":[82],"analogue":[83],"METH,":[85,164,183,220],"was":[86,167],"also":[87],"investigated":[88],"for":[89,169],"comparison.":[90],"Computational":[91],"indicate":[93,151],"that":[94,107,135,152,192,223],"binds":[96],"into":[97,214],"interaction":[99],"interface":[100],"between":[101],"MD-2":[102],"well":[104,176],"TLR4*":[106],"from":[109],"adjacent":[111],"copy":[112],"TLR4-MD-2,":[114],"therefore":[115],"stabilizing":[116],"active":[118],"heterotetramer":[119],"(TLR4/MD-2)2":[120],"complex.":[121],"The":[122],"calculated":[123],"binding":[124,142],"free":[125],"energies":[126],"potential":[128],"mean":[130],"force":[131],"(PMF)":[132],"values":[133],"show":[134],"have":[139],"similar":[140],"affinity.":[143],"Further":[144],"analyses":[146],"bindings":[148],"behave":[156],"similarly.":[157],"Unlike":[158],"stereoselective":[160],"neuron-stimulating":[161],"activities":[162],"no":[165],"enantioselectivity":[166],"observed":[168],"interacting":[171],"complex":[174],"activating":[178],"signaling.":[180],"Compared":[181],"AMPH":[184],"showed":[185],"much":[186],"weaker":[187],"interactions":[188],"TLR4/MD-2,":[190],"indicating":[191],"substituted":[194],"methyl":[195],"group":[196],"critical":[198],"TLR4/MD-2.":[206,230],"In":[207],"all,":[208],"this":[209],"study":[210],"provides":[211],"insight":[213],"demonstrates":[222],"could":[225],"be":[226],"nonenantioselectively":[227],"sensed":[228]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}