{"id":"https://openalex.org/W4414290339","doi":"https://doi.org/10.1007/s11030-025-11356-7","title":"Discovery of novel Plasmodium falciparum PfDHFR-TS inhibitors from ConMedNP natural compounds: a multi-computational approach","display_name":"Discovery of novel Plasmodium falciparum PfDHFR-TS inhibitors from ConMedNP natural compounds: a multi-computational approach","publication_year":2025,"publication_date":"2025-09-17","ids":{"openalex":"https://openalex.org/W4414290339","doi":"https://doi.org/10.1007/s11030-025-11356-7","pmid":"https://pubmed.ncbi.nlm.nih.gov/40960592"},"language":"en","primary_location":{"id":"doi:10.1007/s11030-025-11356-7","doi":"https://doi.org/10.1007/s11030-025-11356-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s11030-025-11356-7","pdf_url":null,"source":{"id":"https://openalex.org/S105791650","display_name":"Molecular Diversity","issn_l":"1381-1991","issn":["1381-1991","1573-501X"],"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/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Diversity","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W4414290339"],"child_works_count":0,"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/A5011374307","display_name":"Victorien Hermann Haiwang Djefoulna","orcid":"https://orcid.org/0000-0001-7439-504X","observed_orcids":["https://orcid.org/0000-0001-7439-504X"]},"institutions":[{"id":"https://openalex.org/I59196294","display_name":"University of Ngaound\u00e9r\u00e9","ror":"https://ror.org/03gq1d339","country_code":"CM","type":"education","lineage":["https://openalex.org/I59196294"]}],"countries":["CM"],"is_corresponding":true,"raw_author_name":"Victorien Hermann Haiwang Djefoulna","raw_affiliation_strings":["Quantum Theory and Applications Unit, Department of Physics, Faculty of Science, University of Ngaoundere, P.O. Box 454, Ngaoundere, Cameroon. haiwanghermann@gmail.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Quantum Theory and Applications Unit, Department of Physics, Faculty of Science, University of Ngaoundere, P.O. Box 454, Ngaoundere, Cameroon. haiwanghermann@gmail.com","institution_ids":["https://openalex.org/I59196294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119653132","display_name":"Maxime Atiya Atiya","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I59196294","display_name":"University of Ngaound\u00e9r\u00e9","ror":"https://ror.org/03gq1d339","country_code":"CM","type":"education","lineage":["https://openalex.org/I59196294"]}],"countries":["CM"],"is_corresponding":false,"raw_author_name":"Maxime Atiya Atiya","raw_affiliation_strings":["Quantum Theory and Applications Unit, Department of Physics, Faculty of Science, University of Ngaoundere, P.O. Box 454, Ngaoundere, Cameroon"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Quantum Theory and Applications Unit, Department of Physics, Faculty of Science, University of Ngaoundere, P.O. Box 454, Ngaoundere, Cameroon","institution_ids":["https://openalex.org/I59196294"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078079586","display_name":"Jean Jules Fifen","orcid":"https://orcid.org/0000-0003-3338-3469","observed_orcids":["https://orcid.org/0000-0003-3338-3469"]},"institutions":[{"id":"https://openalex.org/I59196294","display_name":"University of Ngaound\u00e9r\u00e9","ror":"https://ror.org/03gq1d339","country_code":"CM","type":"education","lineage":["https://openalex.org/I59196294"]}],"countries":["CM"],"is_corresponding":true,"raw_author_name":"Jean Jules Fifen","raw_affiliation_strings":["Quantum Theory and Applications Unit, Department of Physics, Faculty of Science, University of Ngaoundere, P.O. Box 454, Ngaoundere, Cameroon. julesfifen@gmail.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Quantum Theory and Applications Unit, Department of Physics, Faculty of Science, University of Ngaoundere, P.O. Box 454, Ngaoundere, Cameroon. julesfifen@gmail.com","institution_ids":["https://openalex.org/I59196294"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000341829","display_name":"Jeanet Conradie","orcid":"https://orcid.org/0000-0002-8120-6830","observed_orcids":["https://orcid.org/0000-0002-8120-6830"]},"institutions":[{"id":"https://openalex.org/I26999989","display_name":"University of the Free State","ror":"https://ror.org/009xwd568","country_code":"ZA","type":"education","lineage":["https://openalex.org/I26999989"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Jeanet Conradie","raw_affiliation_strings":["Department of Chemistry, University of the Free State, P.O Box 339, Bloemfontein, Free State, South Africa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of the Free State, P.O Box 339, Bloemfontein, Free State, South Africa","institution_ids":["https://openalex.org/I26999989"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5011374307","https://openalex.org/A5078079586"],"corresponding_institution_ids":["https://openalex.org/I59196294"],"apc_list":{"value":4290,"currency":"USD","value_usd":4290},"apc_paid":null,"fwci":0.2862,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.4191588,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"30","issue":"3","first_page":"4099","last_page":"4120"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9429000020027161,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9429000020027161,"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/T10091","display_name":"Malaria Research and Control","score":0.04039999842643738,"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/T12685","display_name":"Phytochemical compounds biological activities","score":0.006800000090152025,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/plasmodium-falciparum","display_name":"Plasmodium falciparum","score":0.996999979019165},{"id":"https://openalex.org/keywords/dihydrofolate-reductase-thymidylate-synthase","display_name":"dihydrofolate reductase-thymidylate synthase","score":0.9739999771118164},{"id":"https://openalex.org/keywords/antimalarial-drug-discovery","display_name":"antimalarial drug discovery","score":0.9210000038146973},{"id":"https://openalex.org/keywords/natural-compounds","display_name":"natural compounds","score":0.5220000147819519},{"id":"https://openalex.org/keywords/medicinal-plants","display_name":"medicinal plants","score":0.8529999852180481},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7710000276565552},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.7390000224113464},{"id":"https://openalex.org/keywords/admet-properties","display_name":"ADMET properties","score":0.6129999756813049},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.6890000104904175},{"id":"https://openalex.org/keywords/drug-resistance","display_name":"drug resistance","score":0.7250000238418579},{"id":"https://openalex.org/keywords/artemether","display_name":"artemether","score":0.7319999933242798},{"id":"https://openalex.org/keywords/hepatotoxicity","display_name":"hepatotoxicity","score":0.781000018119812},{"id":"https://openalex.org/keywords/mutagenicity","display_name":"mutagenicity","score":0.949999988079071}],"concepts":[{"id":"https://openalex.org/C2778371730","wikidata":"https://www.wikidata.org/wiki/Q311383","display_name":"Plasmodium falciparum","level":3,"score":0.8586999773979187},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7293000221252441},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5239999890327454},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5216000080108643},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.49000000953674316},{"id":"https://openalex.org/C2778118209","wikidata":"https://www.wikidata.org/wiki/Q416199","display_name":"Artemether","level":5,"score":0.47940000891685486},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.4212000072002411},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.38100001215934753},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.37630000710487366},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3555000126361847},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.35510000586509705},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3418999910354614},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3197000026702881},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3167000114917755},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.3068000078201294},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.30630001425743103},{"id":"https://openalex.org/C2908859342","wikidata":"https://www.wikidata.org/wiki/Q521616","display_name":"Antimalarial Agent","level":4,"score":0.2833999991416931},{"id":"https://openalex.org/C2778048844","wikidata":"https://www.wikidata.org/wiki/Q12156","display_name":"Malaria","level":2,"score":0.2802000045776367},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.2793000042438507},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.27559998631477356},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.27559998631477356},{"id":"https://openalex.org/C2779396153","wikidata":"https://www.wikidata.org/wiki/Q901227","display_name":"Natural product","level":2,"score":0.26579999923706055},{"id":"https://openalex.org/C2781023229","wikidata":"https://www.wikidata.org/wiki/Q193030","display_name":"Apicomplexa","level":4,"score":0.2581000030040741}],"mesh":[{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000962","descriptor_name":"Antimalarials","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D009097","descriptor_name":"Multienzyme Complexes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D010963","descriptor_name":"Plasmodium falciparum","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013940","descriptor_name":"Thymidylate Synthase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D013940","descriptor_name":"Thymidylate Synthase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D013940","descriptor_name":"Thymidylate Synthase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015800","descriptor_name":"Protozoan Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s11030-025-11356-7","doi":"https://doi.org/10.1007/s11030-025-11356-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s11030-025-11356-7","pdf_url":null,"source":{"id":"https://openalex.org/S105791650","display_name":"Molecular Diversity","issn_l":"1381-1991","issn":["1381-1991","1573-501X"],"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/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Diversity","raw_type":"journal-article"},{"id":"pmid:40960592","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40960592","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 diversity","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.9537000060081482,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1603093745","https://openalex.org/W1937991665","https://openalex.org/W1968852222","https://openalex.org/W1975494205","https://openalex.org/W1981368803","https://openalex.org/W1993647687","https://openalex.org/W1999568327","https://openalex.org/W2009082036","https://openalex.org/W2009867031","https://openalex.org/W2024829861","https://openalex.org/W2028781077","https://openalex.org/W2030971064","https://openalex.org/W2033721665","https://openalex.org/W2036927874","https://openalex.org/W2069610895","https://openalex.org/W2076736492","https://openalex.org/W2085138189","https://openalex.org/W2092157292","https://openalex.org/W2105668062","https://openalex.org/W2108605897","https://openalex.org/W2110243445","https://openalex.org/W2112099544","https://openalex.org/W2120145199","https://openalex.org/W2124634096","https://openalex.org/W2132629607","https://openalex.org/W2132730360","https://openalex.org/W2151697120","https://openalex.org/W2168428623","https://openalex.org/W2168950392","https://openalex.org/W2169678694","https://openalex.org/W2171102256","https://openalex.org/W2172216479","https://openalex.org/W2195607601","https://openalex.org/W2244785476","https://openalex.org/W2256742438","https://openalex.org/W2488870798","https://openalex.org/W2593436234","https://openalex.org/W2605006888","https://openalex.org/W2757803490","https://openalex.org/W2757937588","https://openalex.org/W2911964244","https://openalex.org/W2955356648","https://openalex.org/W2955518893","https://openalex.org/W2979817677","https://openalex.org/W2985286875","https://openalex.org/W2997339703","https://openalex.org/W3030817098","https://openalex.org/W3083406432","https://openalex.org/W3086078626","https://openalex.org/W3093194765","https://openalex.org/W4211217388","https://openalex.org/W4231174424","https://openalex.org/W4241264138","https://openalex.org/W4243835678","https://openalex.org/W4283820735","https://openalex.org/W4295453544","https://openalex.org/W4389479893"],"related_works":["https://openalex.org/W7165196630","https://openalex.org/W7125830601","https://openalex.org/W4408927641","https://openalex.org/W4413355913","https://openalex.org/W1986294541","https://openalex.org/W4401037976","https://openalex.org/W4392362284","https://openalex.org/W4401379085","https://openalex.org/W2122133629"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2025-10-10T00:00:00"}
