{"id":"https://openalex.org/W2017256889","doi":"https://doi.org/10.1080/07391102.2002.10506783","title":"Homology Modeling of Falcipain-2: Validation,De NovoLigand Design and Synthesis of Novel Inhibitors","display_name":"Homology Modeling of Falcipain-2: Validation,De NovoLigand Design and Synthesis of Novel Inhibitors","publication_year":2002,"publication_date":"2002-04-01","ids":{"openalex":"https://openalex.org/W2017256889","doi":"https://doi.org/10.1080/07391102.2002.10506783","mag":"2017256889","pmid":"https://pubmed.ncbi.nlm.nih.gov/11922834"},"language":"en","primary_location":{"id":"doi:10.1080/07391102.2002.10506783","doi":"https://doi.org/10.1080/07391102.2002.10506783","is_oa":false,"landing_page_url":"https://doi.org/10.1080/07391102.2002.10506783","pdf_url":null,"source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","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/A5036561799","display_name":"Yogesh A. Sabnis","orcid":"https://orcid.org/0009-0009-0453-1785","observed_orcids":["https://orcid.org/0009-0009-0453-1785"]},"institutions":[{"id":"https://openalex.org/I368840534","display_name":"University of Mississippi","ror":"https://ror.org/02teq1165","country_code":"US","type":"education","lineage":["https://openalex.org/I368840534","https://openalex.org/I4210141039"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yogesh Sabnis","raw_affiliation_strings":["Department of Medicinal Chemistry, National Center for Natural Products Research, School of Pharmacy, University of Mississippi, University, MS 38677, USA","Department of Medicinal Chemistry, National Center for Natural Products Research , School of Pharmacy University of Mississippi University , Mississippi , 38677-1848"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, National Center for Natural Products Research, School of Pharmacy, University of Mississippi, University, MS 38677, USA","institution_ids":["https://openalex.org/I368840534"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, National Center for Natural Products Research , School of Pharmacy University of Mississippi University , Mississippi , 38677-1848","institution_ids":["https://openalex.org/I368840534"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077631479","display_name":"Philip Jon Rosenthal","orcid":"https://orcid.org/0000-0002-7953-7622","observed_orcids":["https://orcid.org/0000-0002-7953-7622","https://orcid.org/0000-0001-7840-5401"]},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Philip J. Rosenthal","raw_affiliation_strings":["School of Medicine University of California at San Francisco, San Francisco, California"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Medicine University of California at San Francisco, San Francisco, California","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040805324","display_name":"Prashant V. Desai","orcid":"https://orcid.org/0000-0002-2493-8218","observed_orcids":["https://orcid.org/0000-0002-2493-8218"]},"institutions":[{"id":"https://openalex.org/I368840534","display_name":"University of Mississippi","ror":"https://ror.org/02teq1165","country_code":"US","type":"education","lineage":["https://openalex.org/I368840534","https://openalex.org/I4210141039"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Prashant Desai","raw_affiliation_strings":["Department of Medicinal Chemistry, National Center for Natural Products Research, School of Pharmacy University of Mississippi University, Mississippi, 38677-1848"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, National Center for Natural Products Research, School of Pharmacy University of Mississippi University, Mississippi, 38677-1848","institution_ids":["https://openalex.org/I368840534"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080219849","display_name":"Mitchell A. Avery","orcid":"https://orcid.org/0000-0002-2177-7535","observed_orcids":["https://orcid.org/0000-0002-2177-7535"]},"institutions":[{"id":"https://openalex.org/I368840534","display_name":"University of Mississippi","ror":"https://ror.org/02teq1165","country_code":"US","type":"education","lineage":["https://openalex.org/I368840534","https://openalex.org/I4210141039"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mitchell A. Avery","raw_affiliation_strings":["Department of Medicinal Chemistry, National Center for Natural Products Research, School of Pharmacy University of Mississippi University, Mississippi, 38677-1848 ; Department of Chemistry P.O. Box 1848, University of Mississippi University, Mississippi, 38677-1848","Department of Chemistry P.O. Box 1848 , University of Mississippi University , Mississippi , 38677-1848","Department of Medicinal Chemistry, National Center for Natural Products Research , School of Pharmacy University of Mississippi University , Mississippi , 38677-1848"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, National Center for Natural Products Research, School of Pharmacy University of Mississippi University, Mississippi, 38677-1848 ; Department of Chemistry P.O. Box 1848, University of Mississippi University, Mississippi, 38677-1848","institution_ids":["https://openalex.org/I368840534"]},{"raw_affiliation_string":"Department of Chemistry P.O. Box 1848 , University of Mississippi University , Mississippi , 38677-1848","institution_ids":["https://openalex.org/I368840534"]},{"raw_affiliation_string":"Department of Medicinal Chemistry, National Center for Natural Products Research , School of Pharmacy University of Mississippi University , Mississippi , 38677-1848","institution_ids":["https://openalex.org/I368840534"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.4677,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.94004987,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"19","issue":"5","first_page":"765","last_page":"774"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10091","display_name":"Malaria Research and Control","score":0.6923999786376953,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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/T10091","display_name":"Malaria Research and Control","score":0.6923999786376953,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.28369998931884766,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10620","display_name":"Protease and Inhibitor Mechanisms","score":0.007600000128149986,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/falcipain-2","display_name":"falcipain-2","score":0.9819999933242798},{"id":"https://openalex.org/keywords/plasmodium-falciparum","display_name":"Plasmodium falciparum","score":0.9570000171661377},{"id":"https://openalex.org/keywords/cysteine-protease","display_name":"cysteine protease","score":0.8880000114440918},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"homology modeling","score":0.7940000295639038},{"id":"https://openalex.org/keywords/malaria-drug-targets","display_name":"malaria drug targets","score":0.5120000243186951},{"id":"https://openalex.org/keywords/de-novo-ligand-design","display_name":"de novo ligand design","score":0.9229999780654907},{"id":"https://openalex.org/keywords/enzyme-inhibition","display_name":"enzyme inhibition","score":0.7319999933242798},{"id":"https://openalex.org/keywords/antimalarial-drug-resistance","display_name":"antimalarial drug resistance","score":0.5839999914169312}],"concepts":[{"id":"https://openalex.org/C2777283782","wikidata":"https://www.wikidata.org/wiki/Q419343","display_name":"Cysteine protease","level":4,"score":0.8349851965904236},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.790878176689148},{"id":"https://openalex.org/C2778371730","wikidata":"https://www.wikidata.org/wiki/Q311383","display_name":"Plasmodium falciparum","level":3,"score":0.7683555483818054},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.617905855178833},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6149864792823792},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.49786925315856934},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.49661046266555786},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.4963136315345764},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4907566010951996},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4633619785308838},{"id":"https://openalex.org/C2779201268","wikidata":"https://www.wikidata.org/wiki/Q186474","display_name":"Cysteine","level":3,"score":0.4491276443004608},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.4433448314666748},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4255248010158539},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.34360623359680176},{"id":"https://openalex.org/C2778048844","wikidata":"https://www.wikidata.org/wiki/Q12156","display_name":"Malaria","level":2,"score":0.2810038924217224},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08953231573104858},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.06724739074707031},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003546","descriptor_name":"Cysteine Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","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":"D015853","descriptor_name":"Cysteine Proteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1080/07391102.2002.10506783","doi":"https://doi.org/10.1080/07391102.2002.10506783","is_oa":false,"landing_page_url":"https://doi.org/10.1080/07391102.2002.10506783","pdf_url":null,"source":{"id":"https://openalex.org/S178711970","display_name":"Journal of Biomolecular Structure and Dynamics","issn_l":"0739-1102","issn":["0739-1102","1538-0254"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Biomolecular Structure and Dynamics","raw_type":"journal-article"},{"id":"pmid:11922834","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11922834","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":"Journal of biomolecular structure & dynamics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.5683000087738037,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332162","display_name":"Centers for Disease Control and Prevention","ror":"https://ror.org/042twtr12"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1480238028","https://openalex.org/W1551522450","https://openalex.org/W1975860867","https://openalex.org/W1976504548","https://openalex.org/W2003331005","https://openalex.org/W2008590973","https://openalex.org/W2021161969","https://openalex.org/W2029985793","https://openalex.org/W2035266068","https://openalex.org/W2040594319","https://openalex.org/W2049743131","https://openalex.org/W2055813456","https://openalex.org/W2058748307","https://openalex.org/W2067455153","https://openalex.org/W2069412388","https://openalex.org/W2074231493","https://openalex.org/W2076694118","https://openalex.org/W2081327421","https://openalex.org/W2108107014","https://openalex.org/W2110001980","https://openalex.org/W2131316262","https://openalex.org/W2149263899","https://openalex.org/W2171234651","https://openalex.org/W2616805578","https://openalex.org/W4213149192"],"related_works":["https://openalex.org/W1977134412","https://openalex.org/W2133824167","https://openalex.org/W4409188292","https://openalex.org/W2039736888","https://openalex.org/W2563205193","https://openalex.org/W2130580441","https://openalex.org/W2011698558","https://openalex.org/W2035627524","https://openalex.org/W6990542089","https://openalex.org/W7099059862"],"abstract_inverted_index":{"Increasing":[0],"resistance":[1],"of":[2,39,54,60,79,94,104],"malaria":[3],"parasites,":[4],"in":[5,18,116],"particular":[6],"Plasmodium":[7],"falciparum,":[8,20],"demands":[9],"a":[10,23,43,61,72],"serious":[11],"search":[12],"for":[13,37,64,85],"novel":[14,107],"targets.":[15],"Cysteine":[16],"protease":[17,46],"P.":[19],"encoded":[21],"by":[22,92],"previously":[24],"unidentified":[25],"gene":[26],"falcipain":[27,86],"2,":[28],"provides":[29],"one":[30],"such":[31],"target":[32],"to":[33,51,70,75],"design":[34],"chemotherapeutic":[35],"agents":[36],"treatment":[38],"malaria.":[40],"In":[41,58],"fact,":[42],"few":[44],"cysteine":[45],"inhibitors":[47,109],"have":[48],"been":[49],"shown":[50],"inhibit":[52],"growth":[53],"cultured":[55],"malarial":[56],"parasites.":[57],"absence":[59],"crystal":[62],"structure":[63],"this":[65],"enzyme,":[66],"homology":[67,83],"modeling":[68],"proved":[69],"be":[71],"reasonable":[73],"alternative":[74],"study":[76],"binding":[77],"requirements":[78],"the":[80,102],"enzyme.":[81],"A":[82],"model":[84],"2":[87],"was":[88],"developed":[89],"and":[90,112],"validated":[91],"docking":[93],"known":[95],"vinyl":[96],"sulfone":[97],"inhibitors.":[98],"Further,":[99],"based":[100],"on":[101],"observations":[103],"these":[105],"studies,":[106],"isoquinoline":[108],"were":[110],"designed":[111],"synthesized,":[113],"which":[114],"exhibited":[115],"vitro":[117],"enzyme":[118],"inhibition":[119],"at":[120],"micromolar":[121],"concentrations.":[122]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}