{"id":"https://openalex.org/W7140127720","doi":"https://doi.org/10.1007/s10822-026-00784-8","title":"Discovery of potent thymidine phosphorylase inhibitors from Euphorbia pulcherrima Willd. ex Klotzsch with experimental validation and computational analysis","display_name":"Discovery of potent thymidine phosphorylase inhibitors from Euphorbia pulcherrima Willd. ex Klotzsch with experimental validation and computational analysis","publication_year":2026,"publication_date":"2026-03-23","ids":{"openalex":"https://openalex.org/W7140127720","doi":"https://doi.org/10.1007/s10822-026-00784-8","pmid":"https://pubmed.ncbi.nlm.nih.gov/41870709"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-026-00784-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00784-8","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computer-Aided Molecular Design","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/A5130361555","display_name":"Abdur Rauf","orcid":null},"institutions":[{"id":"https://openalex.org/I4210142599","display_name":"University of Swabi","ror":"https://ror.org/04ez8az68","country_code":"PK","type":"education","lineage":["https://openalex.org/I4210142599"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Abdur Rauf","raw_affiliation_strings":["Department of Chemistry, University of Swabi, Anbar, Swabi, Khyber Pakhtunkhwa, Pakistan. mashaljcs@yahoo.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Swabi, Anbar, Swabi, Khyber Pakhtunkhwa, Pakistan. mashaljcs@yahoo.com","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5130347047","display_name":"Saima Naz","orcid":null},"institutions":[{"id":"https://openalex.org/I1305695959","display_name":"Bacha Khan University","ror":"https://ror.org/02an6vg71","country_code":"PK","type":"education","lineage":["https://openalex.org/I1305695959"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Saima Naz","raw_affiliation_strings":["Department of Biotechnology, Bacha Khan University, Charsadda, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Bacha Khan University, Charsadda, Pakistan","institution_ids":["https://openalex.org/I1305695959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5130330345","display_name":"Muhammad Umer Khan","orcid":null},"institutions":[{"id":"https://openalex.org/I142204992","display_name":"University of Lahore","ror":"https://ror.org/051jrjw38","country_code":"PK","type":"education","lineage":["https://openalex.org/I142204992"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Umer Khan","raw_affiliation_strings":["Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, Pakistan","institution_ids":["https://openalex.org/I142204992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5123233552","display_name":"Maha Munir","orcid":null},"institutions":[{"id":"https://openalex.org/I36443711","display_name":"Magna Graecia University","ror":"https://ror.org/0530bdk91","country_code":"IT","type":"education","lineage":["https://openalex.org/I36443711"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Maha Munir","raw_affiliation_strings":["University of Catanzaro Magna Graecia, Catanzaro, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Catanzaro Magna Graecia, Catanzaro, Italy","institution_ids":["https://openalex.org/I36443711"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054953850","display_name":"Zuneera Akram","orcid":"https://orcid.org/0000-0002-9884-0520"},"institutions":[{"id":"https://openalex.org/I25974024","display_name":"Baqai Medical University","ror":"https://ror.org/01v2x9m21","country_code":"PK","type":"education","lineage":["https://openalex.org/I25974024"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Zuneera Akram","raw_affiliation_strings":["Department of Pharmacology, Faculty of Pharmaceutical Sciences, Baqai Medical University, Karachi, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Faculty of Pharmaceutical Sciences, Baqai Medical University, Karachi, Pakistan","institution_ids":["https://openalex.org/I25974024"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073366954","display_name":"Walaa F. Alsanie","orcid":"https://orcid.org/0000-0002-1291-0111"},"institutions":[{"id":"https://openalex.org/I179331831","display_name":"Taif University","ror":"https://ror.org/014g1a453","country_code":"SA","type":"education","lineage":["https://openalex.org/I179331831"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Walaa F. Alsanie","raw_affiliation_strings":["Department of Clinical Laboratory Sciences, The faculty of Applied Medical Sciences, Taif University, Taif, Saudi Arabia","Research center for health sciences, Taif University, 26432, Taif, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Clinical Laboratory Sciences, The faculty of Applied Medical Sciences, Taif University, Taif, Saudi Arabia","institution_ids":["https://openalex.org/I179331831"]},{"raw_affiliation_string":"Research center for health sciences, Taif University, 26432, Taif, Saudi Arabia","institution_ids":["https://openalex.org/I179331831"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021464185","display_name":"Abdulhakeem S. Alamri","orcid":"https://orcid.org/0000-0003-3174-0434"},"institutions":[{"id":"https://openalex.org/I179331831","display_name":"Taif University","ror":"https://ror.org/014g1a453","country_code":"SA","type":"education","lineage":["https://openalex.org/I179331831"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Abdulhakeem S. Alamri","raw_affiliation_strings":["Department of Clinical Laboratory Sciences, The faculty of Applied Medical Sciences, Taif University, Taif, Saudi Arabia","Research center for health sciences, Taif University, 26432, Taif, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Clinical Laboratory Sciences, The faculty of Applied Medical Sciences, Taif University, Taif, Saudi Arabia","institution_ids":["https://openalex.org/I179331831"]},{"raw_affiliation_string":"Research center for health sciences, Taif University, 26432, Taif, Saudi Arabia","institution_ids":["https://openalex.org/I179331831"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042482741","display_name":"Amal F. Alshammary","orcid":"https://orcid.org/0000-0002-2136-4001"},"institutions":[{"id":"https://openalex.org/I28022161","display_name":"King Saud University","ror":"https://ror.org/02f81g417","country_code":"SA","type":"education","lineage":["https://openalex.org/I28022161"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Amal F. Alshammary","raw_affiliation_strings":["Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Saud University, Riyadh, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Saud University, Riyadh, Saudi Arabia","institution_ids":["https://openalex.org/I28022161"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021595304","display_name":"Marcello Iriti","orcid":"https://orcid.org/0000-0002-5063-1236"},"institutions":[{"id":"https://openalex.org/I4210126337","display_name":"University of Campania \"Luigi Vanvitelli\"","ror":null,"country_code":"IT","type":null,"lineage":["https://openalex.org/I4210126337"]},{"id":"https://openalex.org/I4210155898","display_name":"National Interuniversity Consortium of Materials Science and Technology","ror":"https://ror.org/04k80k910","country_code":"IT","type":"education","lineage":["https://openalex.org/I4210155898"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Marcello Iriti","raw_affiliation_strings":["Department of Biomedical, Surgical and Dental Sciences, University of Milan, via Luigi Vanvitelli 32, 20129, Milan, Italy. marcello.iriti@unimi.it","National Interuniversity Consortium of Materials Science and Technology (INSTM), 50121, Firenze, Italy. marcello.iriti@unimi.it"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biomedical, Surgical and Dental Sciences, University of Milan, via Luigi Vanvitelli 32, 20129, Milan, Italy. marcello.iriti@unimi.it","institution_ids":[]},{"raw_affiliation_string":"National Interuniversity Consortium of Materials Science and Technology (INSTM), 50121, Firenze, Italy. marcello.iriti@unimi.it","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5130361555"],"corresponding_institution_ids":["https://openalex.org/I4210142599"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.51168323,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12530","display_name":"Bioactive Natural Diterpenoids Research","score":0.32030001282691956,"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"}},"topics":[{"id":"https://openalex.org/T12530","display_name":"Bioactive Natural Diterpenoids Research","score":0.32030001282691956,"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/T10294","display_name":"Cell death mechanisms and regulation","score":0.0348999984562397,"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/T13817","display_name":"Tannin, Tannase and Anticancer Activities","score":0.0348999984562397,"subfield":{"id":"https://openalex.org/subfields/2402","display_name":"Applied Microbiology and Biotechnology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/flavonoid","display_name":"Flavonoid","score":0.9142000079154968},{"id":"https://openalex.org/keywords/euphorbiaceae","display_name":"Euphorbiaceae","score":0.6151999831199646},{"id":"https://openalex.org/keywords/ic50","display_name":"IC50","score":0.6119999885559082},{"id":"https://openalex.org/keywords/thymidine-phosphorylase","display_name":"Thymidine phosphorylase","score":0.5170000195503235},{"id":"https://openalex.org/keywords/euphorbia","display_name":"Euphorbia","score":0.48829999566078186},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.477400004863739},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.42100000381469727}],"concepts":[{"id":"https://openalex.org/C2779054382","wikidata":"https://www.wikidata.org/wiki/Q72185287","display_name":"Flavonoid","level":3,"score":0.9142000079154968},{"id":"https://openalex.org/C2779047212","wikidata":"https://www.wikidata.org/wiki/Q156584","display_name":"Euphorbiaceae","level":2,"score":0.6151999831199646},{"id":"https://openalex.org/C2777752497","wikidata":"https://www.wikidata.org/wiki/Q286779","display_name":"IC50","level":3,"score":0.6119999885559082},{"id":"https://openalex.org/C2776735402","wikidata":"https://www.wikidata.org/wiki/Q22038268","display_name":"Thymidine phosphorylase","level":3,"score":0.5170000195503235},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5128999948501587},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.499099999666214},{"id":"https://openalex.org/C2779880300","wikidata":"https://www.wikidata.org/wiki/Q146567","display_name":"Euphorbia","level":2,"score":0.48829999566078186},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.477400004863739},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.42100000381469727},{"id":"https://openalex.org/C204779464","wikidata":"https://www.wikidata.org/wiki/Q412061","display_name":"Glycogen phosphorylase","level":3,"score":0.4124999940395355},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.3481999933719635},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.33899998664855957},{"id":"https://openalex.org/C2780004758","wikidata":"https://www.wikidata.org/wiki/Q5458172","display_name":"Flavonoid biosynthesis","level":5,"score":0.2775999903678894},{"id":"https://openalex.org/C116073593","wikidata":"https://www.wikidata.org/wiki/Q864491","display_name":"Biological activity","level":3,"score":0.275299996137619},{"id":"https://openalex.org/C2777810353","wikidata":"https://www.wikidata.org/wiki/Q393336","display_name":"Kaempferol","level":4,"score":0.25519999861717224},{"id":"https://openalex.org/C2776980637","wikidata":"https://www.wikidata.org/wiki/Q427492","display_name":"Enzyme inhibitor","level":3,"score":0.25200000405311584},{"id":"https://openalex.org/C556039675","wikidata":"https://www.wikidata.org/wiki/Q771035","display_name":"Traditional medicine","level":1,"score":0.25110000371932983},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2508000135421753}],"mesh":[{"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":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D005419","descriptor_name":"Flavonoids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010936","descriptor_name":"Plant Extracts","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D010936","descriptor_name":"Plant Extracts","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013939","descriptor_name":"Thymidine Phosphorylase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D013939","descriptor_name":"Thymidine Phosphorylase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D028481","descriptor_name":"Euphorbia","qualifier_ui":"Q000737","qualifier_name":"chemistry","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/s10822-026-00784-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00784-8","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:41870709","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41870709","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 computer-aided molecular design","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":30,"referenced_works":["https://openalex.org/W1586102570","https://openalex.org/W1971149686","https://openalex.org/W1975562355","https://openalex.org/W1990869910","https://openalex.org/W1997719793","https://openalex.org/W1998584720","https://openalex.org/W2012755420","https://openalex.org/W2019038050","https://openalex.org/W2027081836","https://openalex.org/W2068433825","https://openalex.org/W2088125789","https://openalex.org/W2106102605","https://openalex.org/W2593436234","https://openalex.org/W2946412700","https://openalex.org/W2998286177","https://openalex.org/W3004211977","https://openalex.org/W3152251974","https://openalex.org/W4210552493","https://openalex.org/W4214542012","https://openalex.org/W4226086528","https://openalex.org/W4226418802","https://openalex.org/W4297251868","https://openalex.org/W4389236940","https://openalex.org/W4395010444","https://openalex.org/W4408126821","https://openalex.org/W4409466313","https://openalex.org/W4409712720","https://openalex.org/W4411148287","https://openalex.org/W4411232335","https://openalex.org/W4412398082"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2026-03-24T00:00:00"}