{"id":"https://openalex.org/W4408841001","doi":"https://doi.org/10.3389/fbinf.2025.1517115","title":"Inhibition potential of margolonone and isomargolonone against the dengue virus protease using molecular modeling approaches","display_name":"Inhibition potential of margolonone and isomargolonone against the dengue virus protease using molecular modeling approaches","publication_year":2025,"publication_date":"2025-03-26","ids":{"openalex":"https://openalex.org/W4408841001","doi":"https://doi.org/10.3389/fbinf.2025.1517115","pmid":"https://pubmed.ncbi.nlm.nih.gov/40206633"},"language":"en","primary_location":{"id":"doi:10.3389/fbinf.2025.1517115","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2025.1517115","pdf_url":"https://www.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2025.1517115/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2025.1517115/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5047975648","display_name":"Gourav Choudhir","orcid":"https://orcid.org/0000-0001-6944-4652"},"institutions":[{"id":"https://openalex.org/I59475050","display_name":"Jamia Millia Islamia","ror":"https://ror.org/00pnhhv55","country_code":"IN","type":"education","lineage":["https://openalex.org/I59475050"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Gourav Choudhir","raw_affiliation_strings":["Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India"],"affiliations":[{"raw_affiliation_string":"Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India","institution_ids":["https://openalex.org/I59475050"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112995700","display_name":"Faiza Iram","orcid":null},"institutions":[{"id":"https://openalex.org/I59475050","display_name":"Jamia Millia Islamia","ror":"https://ror.org/00pnhhv55","country_code":"IN","type":"education","lineage":["https://openalex.org/I59475050"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Faiza Iram","raw_affiliation_strings":["Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India"],"affiliations":[{"raw_affiliation_string":"Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India","institution_ids":["https://openalex.org/I59475050"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055897028","display_name":"Israil","orcid":null},"institutions":[{"id":"https://openalex.org/I59475050","display_name":"Jamia Millia Islamia","ror":"https://ror.org/00pnhhv55","country_code":"IN","type":"education","lineage":["https://openalex.org/I59475050"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Israil","raw_affiliation_strings":["Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India"],"affiliations":[{"raw_affiliation_string":"Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India","institution_ids":["https://openalex.org/I59475050"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100637094","display_name":"Mohammad Shahid","orcid":"https://orcid.org/0000-0002-9659-2041"},"institutions":[{"id":"https://openalex.org/I142608572","display_name":"Prince Sattam Bin Abdulaziz University","ror":"https://ror.org/04jt46d36","country_code":"SA","type":"education","lineage":["https://openalex.org/I142608572"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Mohammad Shahid","raw_affiliation_strings":["Department of Basic Medical Sciences, College of Medicine, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia"],"affiliations":[{"raw_affiliation_string":"Department of Basic Medical Sciences, College of Medicine, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia","institution_ids":["https://openalex.org/I142608572"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024897337","display_name":"Anas Shamsi","orcid":"https://orcid.org/0000-0001-7055-7056"},"institutions":[{"id":"https://openalex.org/I182000528","display_name":"Ajman University","ror":"https://ror.org/01j1rma10","country_code":"AE","type":"education","lineage":["https://openalex.org/I182000528"]}],"countries":["AE"],"is_corresponding":true,"raw_author_name":"Anas Shamsi","raw_affiliation_strings":["Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, United Arab Emirates"],"affiliations":[{"raw_affiliation_string":"Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, United Arab Emirates","institution_ids":["https://openalex.org/I182000528"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100643883","display_name":"Md. Imtaiyaz Hassan","orcid":"https://orcid.org/0000-0002-3663-4940"},"institutions":[{"id":"https://openalex.org/I59475050","display_name":"Jamia Millia Islamia","ror":"https://ror.org/00pnhhv55","country_code":"IN","type":"education","lineage":["https://openalex.org/I59475050"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Md Imtaiyaz Hassan","raw_affiliation_strings":["Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India"],"affiliations":[{"raw_affiliation_string":"Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India","institution_ids":["https://openalex.org/I59475050"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066278286","display_name":"Asimul Islam","orcid":"https://orcid.org/0000-0001-9060-7970"},"institutions":[{"id":"https://openalex.org/I59475050","display_name":"Jamia Millia Islamia","ror":"https://ror.org/00pnhhv55","country_code":"IN","type":"education","lineage":["https://openalex.org/I59475050"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Asimul Islam","raw_affiliation_strings":["Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India"],"affiliations":[{"raw_affiliation_string":"Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India","institution_ids":["https://openalex.org/I59475050"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5024897337","https://openalex.org/A5066278286"],"corresponding_institution_ids":["https://openalex.org/I182000528","https://openalex.org/I59475050"],"apc_list":{"value":1900,"currency":"USD","value_usd":1900},"apc_paid":{"value":1900,"currency":"USD","value_usd":1900},"fwci":1.682,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.81087632,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"5","issue":null,"first_page":"1517115","last_page":"1517115"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10166","display_name":"Mosquito-borne diseases and control","score":0.9908999800682068,"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/T10166","display_name":"Mosquito-borne diseases and control","score":0.9908999800682068,"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":0.9847000241279602,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10823","display_name":"Research on Leishmaniasis Studies","score":0.958299994468689,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/dengue-virus","display_name":"Dengue virus","score":0.7952290773391724},{"id":"https://openalex.org/keywords/ns3","display_name":"NS3","score":0.7176246643066406},{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.6383389234542847},{"id":"https://openalex.org/keywords/dengue-fever","display_name":"Dengue fever","score":0.6200475096702576},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6151063442230225},{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.5679073333740234},{"id":"https://openalex.org/keywords/viral-replication","display_name":"Viral replication","score":0.5402010083198547},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.528908371925354},{"id":"https://openalex.org/keywords/lipinskis-rule-of-five","display_name":"Lipinski's rule of five","score":0.5147829055786133},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.46181878447532654},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4486255943775177},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.43397092819213867},{"id":"https://openalex.org/keywords/proteases","display_name":"Proteases","score":0.42462074756622314},{"id":"https://openalex.org/keywords/virus","display_name":"Virus","score":0.40529128909111023},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3951011300086975},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.39024800062179565},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.35387006402015686},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3291177451610565},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.31938111782073975},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.31261733174324036},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.14766505360603333}],"concepts":[{"id":"https://openalex.org/C2779635636","wikidata":"https://www.wikidata.org/wiki/Q476209","display_name":"Dengue virus","level":3,"score":0.7952290773391724},{"id":"https://openalex.org/C132379496","wikidata":"https://www.wikidata.org/wiki/Q83141645","display_name":"NS3","level":4,"score":0.7176246643066406},{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.6383389234542847},{"id":"https://openalex.org/C533803919","wikidata":"https://www.wikidata.org/wiki/Q30953","display_name":"Dengue fever","level":2,"score":0.6200475096702576},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6151063442230225},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.5679073333740234},{"id":"https://openalex.org/C140704245","wikidata":"https://www.wikidata.org/wiki/Q3933202","display_name":"Viral replication","level":3,"score":0.5402010083198547},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.528908371925354},{"id":"https://openalex.org/C41847442","wikidata":"https://www.wikidata.org/wiki/Q916723","display_name":"Lipinski's rule of five","level":4,"score":0.5147829055786133},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.46181878447532654},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4486255943775177},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.43397092819213867},{"id":"https://openalex.org/C182220744","wikidata":"https://www.wikidata.org/wiki/Q7251226","display_name":"Proteases","level":3,"score":0.42462074756622314},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.40529128909111023},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3951011300086975},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.39024800062179565},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.35387006402015686},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3291177451610565},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.31938111782073975},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.31261733174324036},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.14766505360603333},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3389/fbinf.2025.1517115","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2025.1517115","pdf_url":"https://www.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2025.1517115/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:40206633","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40206633","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":"Frontiers in bioinformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:9d14ce5712bd4549b5154401a905cc79","is_oa":true,"landing_page_url":"https://doaj.org/article/9d14ce5712bd4549b5154401a905cc79","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Frontiers in Bioinformatics, Vol 5 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11979248","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11979248","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Front Bioinform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3389/fbinf.2025.1517115","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2025.1517115","pdf_url":"https://www.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2025.1517115/pdf","source":{"id":"https://openalex.org/S4210219554","display_name":"Frontiers in Bioinformatics","issn_l":"2673-7647","issn":["2673-7647"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320527","host_organization_name":"Frontiers Media","host_organization_lineage":["https://openalex.org/P4310320527"],"host_organization_lineage_names":["Frontiers Media"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Frontiers in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.6299999952316284,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4408841001.pdf"},"referenced_works_count":35,"referenced_works":["https://openalex.org/W1595441435","https://openalex.org/W1887624773","https://openalex.org/W1971375063","https://openalex.org/W1979338194","https://openalex.org/W1981021420","https://openalex.org/W1986516145","https://openalex.org/W1994095345","https://openalex.org/W2028064829","https://openalex.org/W2044172327","https://openalex.org/W2045683699","https://openalex.org/W2107081909","https://openalex.org/W2134967712","https://openalex.org/W2150966468","https://openalex.org/W2190222638","https://openalex.org/W2263193387","https://openalex.org/W2312995255","https://openalex.org/W2398130206","https://openalex.org/W2593436234","https://openalex.org/W2608365258","https://openalex.org/W2985821967","https://openalex.org/W2992945239","https://openalex.org/W3006634394","https://openalex.org/W3080535073","https://openalex.org/W3187295904","https://openalex.org/W3206620779","https://openalex.org/W4307468223","https://openalex.org/W4320724787","https://openalex.org/W4381187516","https://openalex.org/W4385950555","https://openalex.org/W4395001476","https://openalex.org/W4395010444","https://openalex.org/W4399416193","https://openalex.org/W4403181814","https://openalex.org/W4405928586","https://openalex.org/W6698497610"],"related_works":["https://openalex.org/W4319349685","https://openalex.org/W4387058961","https://openalex.org/W2165010374","https://openalex.org/W2225720201","https://openalex.org/W2036616292","https://openalex.org/W4200136497","https://openalex.org/W1519962899","https://openalex.org/W2066000274","https://openalex.org/W2040743783","https://openalex.org/W2888345629"],"abstract_inverted_index":{"These":[0],"findings":[1],"warrant":[2],"further":[3],"investigation":[4],"of":[5],"isomargolonone":[6],"as":[7,24],"a":[8],"potential":[9],"anti-dengue":[10],"drug.":[11],"Further":[12],"<i>in-vitro</i>":[13],"and":[14],"<i>in-vivo</i>":[15],"evaluations":[16],"need":[17],"to":[18],"be":[19],"done":[20],"before":[21],"accepting":[22],"it":[23],"drug":[25],"molecules.":[26]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
