{"id":"https://openalex.org/W7134059509","doi":"https://doi.org/10.3389/fbinf.2026.1677524","title":"Computational discovery of SARS-CoV-2 viral entry inhibitory peptides from Androctonus mauretanicus scorpion venom: molecular docking and molecular dynamics simulations targeting the spike protein","display_name":"Computational discovery of SARS-CoV-2 viral entry inhibitory peptides from Androctonus mauretanicus scorpion venom: molecular docking and molecular dynamics simulations targeting the spike protein","publication_year":2026,"publication_date":"2026-03-06","ids":{"openalex":"https://openalex.org/W7134059509","doi":"https://doi.org/10.3389/fbinf.2026.1677524","pmid":"https://pubmed.ncbi.nlm.nih.gov/41938340"},"language":"en","primary_location":{"id":"doi:10.3389/fbinf.2026.1677524","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1677524","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1677524/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://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1677524/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5120226423","display_name":"Reda Chahir","orcid":null},"institutions":[{"id":"https://openalex.org/I4210145365","display_name":"Universit\u00e9 Hassan 1er","ror":"https://ror.org/03cdvht47","country_code":"MA","type":"education","lineage":["https://openalex.org/I4210145365"]},{"id":"https://openalex.org/I4210151823","display_name":"Institut Pasteur du Maroc","ror":"https://ror.org/04yb4j419","country_code":"MA","type":"facility","lineage":["https://openalex.org/I4210151823"]}],"countries":["MA"],"is_corresponding":true,"raw_author_name":"Reda Chahir","raw_affiliation_strings":["Agri-Food and Health Laboratory, Faculty of Science and Technology, Hassan First University of Settat","Laboratory of Venoms and Toxins, Pasteur Institute of Morocco"],"affiliations":[{"raw_affiliation_string":"Agri-Food and Health Laboratory, Faculty of Science and Technology, Hassan First University of Settat","institution_ids":["https://openalex.org/I4210145365"]},{"raw_affiliation_string":"Laboratory of Venoms and Toxins, Pasteur Institute of Morocco","institution_ids":["https://openalex.org/I4210151823"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128253600","display_name":"Salaheddine Redouane","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151823","display_name":"Institut Pasteur du Maroc","ror":"https://ror.org/04yb4j419","country_code":"MA","type":"facility","lineage":["https://openalex.org/I4210151823"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Salaheddine Redouane","raw_affiliation_strings":["Laboratory of Genomics and Human Genetics, Institut Pasteur du Maroc"],"affiliations":[{"raw_affiliation_string":"Laboratory of Genomics and Human Genetics, Institut Pasteur du Maroc","institution_ids":["https://openalex.org/I4210151823"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008101786","display_name":"Jacob A. Gal\u00e1n","orcid":"https://orcid.org/0000-0003-3304-0474"},"institutions":[{"id":"https://openalex.org/I2802326326","display_name":"The University of Texas Rio Grande Valley","ror":"https://ror.org/02p5xjf12","country_code":"US","type":"education","lineage":["https://openalex.org/I2802326326"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jacob Galan","raw_affiliation_strings":["Department of Human Genetics, The University of Texas Rio Grande Valley School of Medicine"],"affiliations":[{"raw_affiliation_string":"Department of Human Genetics, The University of Texas Rio Grande Valley School of Medicine","institution_ids":["https://openalex.org/I2802326326"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5095559078","display_name":"Hicham Hboub","orcid":"https://orcid.org/0009-0008-1254-276X"},"institutions":[{"id":"https://openalex.org/I4210131560","display_name":"Universit\u00e9 Mohammed VI Polytechnique","ror":"https://ror.org/03xc55g68","country_code":"MA","type":"education","lineage":["https://openalex.org/I4210131560"]},{"id":"https://openalex.org/I4210151823","display_name":"Institut Pasteur du Maroc","ror":"https://ror.org/04yb4j419","country_code":"MA","type":"facility","lineage":["https://openalex.org/I4210151823"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Hicham Hboub","raw_affiliation_strings":["Faculty of Medical Sciences, UM6P Hospitals, Mohammed VI Polytechnic University","Laboratory of Venoms and Toxins, Pasteur Institute of Morocco"],"affiliations":[{"raw_affiliation_string":"Faculty of Medical Sciences, UM6P Hospitals, Mohammed VI Polytechnic University","institution_ids":["https://openalex.org/I4210131560"]},{"raw_affiliation_string":"Laboratory of Venoms and Toxins, Pasteur Institute of Morocco","institution_ids":["https://openalex.org/I4210151823"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5128262636","display_name":"Lahoussaine Aserrar","orcid":null},"institutions":[{"id":"https://openalex.org/I4210091090","display_name":"Centre Hospitalier Universitaire Mohammed VI","ror":"https://ror.org/009nscf91","country_code":"MA","type":"healthcare","lineage":["https://openalex.org/I4210091090"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Lahoussaine Aserrar","raw_affiliation_strings":["Laboratory of Onco-Pathology, Biology and Cancer Environment, Faculty of Medicine, University Mohammed VI of Sciences and Health"],"affiliations":[{"raw_affiliation_string":"Laboratory of Onco-Pathology, Biology and Cancer Environment, Faculty of Medicine, University Mohammed VI of Sciences and Health","institution_ids":["https://openalex.org/I4210091090"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102970111","display_name":"Salma Chakir","orcid":"https://orcid.org/0000-0002-0947-4662"},"institutions":[{"id":"https://openalex.org/I4210145365","display_name":"Universit\u00e9 Hassan 1er","ror":"https://ror.org/03cdvht47","country_code":"MA","type":"education","lineage":["https://openalex.org/I4210145365"]},{"id":"https://openalex.org/I4210151823","display_name":"Institut Pasteur du Maroc","ror":"https://ror.org/04yb4j419","country_code":"MA","type":"facility","lineage":["https://openalex.org/I4210151823"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Salma Chakir","raw_affiliation_strings":["Agri-Food and Health Laboratory, Faculty of Science and Technology, Hassan First University of Settat","Laboratory of Venoms and Toxins, Pasteur Institute of Morocco"],"affiliations":[{"raw_affiliation_string":"Agri-Food and Health Laboratory, Faculty of Science and Technology, Hassan First University of Settat","institution_ids":["https://openalex.org/I4210145365"]},{"raw_affiliation_string":"Laboratory of Venoms and Toxins, Pasteur Institute of Morocco","institution_ids":["https://openalex.org/I4210151823"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057213459","display_name":"Ahmed Salim Lahlou","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151823","display_name":"Institut Pasteur du Maroc","ror":"https://ror.org/04yb4j419","country_code":"MA","type":"facility","lineage":["https://openalex.org/I4210151823"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Ahmed Salim Lahlou","raw_affiliation_strings":["Laboratory of Venoms and Toxins, Pasteur Institute of Morocco"],"affiliations":[{"raw_affiliation_string":"Laboratory of Venoms and Toxins, Pasteur Institute of Morocco","institution_ids":["https://openalex.org/I4210151823"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043421024","display_name":"Hinde Aassila","orcid":"https://orcid.org/0000-0002-1372-4986"},"institutions":[{"id":"https://openalex.org/I4210145365","display_name":"Universit\u00e9 Hassan 1er","ror":"https://ror.org/03cdvht47","country_code":"MA","type":"education","lineage":["https://openalex.org/I4210145365"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Hinde Aassila","raw_affiliation_strings":["Agri-Food and Health Laboratory, Faculty of Science and Technology, Hassan First University of Settat"],"affiliations":[{"raw_affiliation_string":"Agri-Food and Health Laboratory, Faculty of Science and Technology, Hassan First University of Settat","institution_ids":["https://openalex.org/I4210145365"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108308488","display_name":"Rachid Elfatimy","orcid":null},"institutions":[{"id":"https://openalex.org/I4210131560","display_name":"Universit\u00e9 Mohammed VI Polytechnique","ror":"https://ror.org/03xc55g68","country_code":"MA","type":"education","lineage":["https://openalex.org/I4210131560"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Rachid El Fatimy","raw_affiliation_strings":["Faculty of Medical Sciences, UM6P Hospitals, Mohammed VI Polytechnic University"],"affiliations":[{"raw_affiliation_string":"Faculty of Medical Sciences, UM6P Hospitals, Mohammed VI Polytechnic University","institution_ids":["https://openalex.org/I4210131560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5128270421","display_name":"Naoual Oukkache","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151823","display_name":"Institut Pasteur du Maroc","ror":"https://ror.org/04yb4j419","country_code":"MA","type":"facility","lineage":["https://openalex.org/I4210151823"]}],"countries":["MA"],"is_corresponding":false,"raw_author_name":"Naoual Oukkache","raw_affiliation_strings":["Laboratory of Venoms and Toxins, Pasteur Institute of Morocco"],"affiliations":[{"raw_affiliation_string":"Laboratory of Venoms and Toxins, Pasteur Institute of Morocco","institution_ids":["https://openalex.org/I4210151823"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5120226423"],"corresponding_institution_ids":["https://openalex.org/I4210145365","https://openalex.org/I4210151823"],"apc_list":{"value":1900,"currency":"USD","value_usd":1900},"apc_paid":{"value":1900,"currency":"USD","value_usd":1900},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.51929929,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":null,"first_page":"1677524","last_page":"1677524"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11103","display_name":"Antimicrobial Peptides and Activities","score":0.6777999997138977,"subfield":{"id":"https://openalex.org/subfields/2404","display_name":"Microbiology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11103","display_name":"Antimicrobial Peptides and Activities","score":0.6777999997138977,"subfield":{"id":"https://openalex.org/subfields/2404","display_name":"Microbiology"},"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/T11353","display_name":"Venomous Animal Envenomation and Studies","score":0.10930000245571136,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T11818","display_name":"Nicotinic Acetylcholine Receptors Study","score":0.039400000125169754,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6229000091552734},{"id":"https://openalex.org/keywords/venom","display_name":"Venom","score":0.5809999704360962},{"id":"https://openalex.org/keywords/furin","display_name":"Furin","score":0.5716000199317932},{"id":"https://openalex.org/keywords/scorpion-venoms","display_name":"Scorpion Venoms","score":0.5485000014305115},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5400000214576721},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.421099990606308},{"id":"https://openalex.org/keywords/scorpion","display_name":"Scorpion","score":0.3984000086784363},{"id":"https://openalex.org/keywords/hek-293-cells","display_name":"HEK 293 cells","score":0.35040000081062317},{"id":"https://openalex.org/keywords/inhibitory-postsynaptic-potential","display_name":"Inhibitory postsynaptic potential","score":0.3463999927043915}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6229000091552734},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6093999743461609},{"id":"https://openalex.org/C2779448229","wikidata":"https://www.wikidata.org/wiki/Q3386847","display_name":"Venom","level":2,"score":0.5809999704360962},{"id":"https://openalex.org/C2777265534","wikidata":"https://www.wikidata.org/wiki/Q14916427","display_name":"Furin","level":3,"score":0.5716000199317932},{"id":"https://openalex.org/C2910159647","wikidata":"https://www.wikidata.org/wiki/Q19125","display_name":"Scorpion Venoms","level":4,"score":0.5485000014305115},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5400000214576721},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.44830000400543213},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.421099990606308},{"id":"https://openalex.org/C2777884321","wikidata":"https://www.wikidata.org/wiki/Q19125","display_name":"Scorpion","level":3,"score":0.3984000086784363},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3637999892234802},{"id":"https://openalex.org/C174510640","wikidata":"https://www.wikidata.org/wiki/Q489618","display_name":"HEK 293 cells","level":3,"score":0.35040000081062317},{"id":"https://openalex.org/C17077164","wikidata":"https://www.wikidata.org/wiki/Q1185869","display_name":"Inhibitory postsynaptic potential","level":2,"score":0.3463999927043915},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3391000032424927},{"id":"https://openalex.org/C123894998","wikidata":"https://www.wikidata.org/wiki/Q425158","display_name":"Fusion protein","level":4,"score":0.3321000039577484},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.3276999890804291},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.31220000982284546},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3061000108718872},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.29409998655319214},{"id":"https://openalex.org/C58475186","wikidata":"https://www.wikidata.org/wiki/Q4118894","display_name":"Viral entry","level":4,"score":0.289900004863739},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.28769999742507935},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.27320000529289246},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.27070000767707825},{"id":"https://openalex.org/C136449434","wikidata":"https://www.wikidata.org/wiki/Q428253","display_name":"Innate immune system","level":3,"score":0.2702000141143799},{"id":"https://openalex.org/C40767141","wikidata":"https://www.wikidata.org/wiki/Q285697","display_name":"Recombinant DNA","level":3,"score":0.2653000056743622},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.2587999999523163},{"id":"https://openalex.org/C175156509","wikidata":"https://www.wikidata.org/wiki/Q1990218","display_name":"Cleavage (geology)","level":3,"score":0.2578999996185303},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.25699999928474426},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.2506999969482422}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.3389/fbinf.2026.1677524","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1677524","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1677524/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:41938340","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41938340","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:scholarworks.utrgv.edu:som_pub-3092","is_oa":true,"landing_page_url":"https://scholarworks.utrgv.edu/som_pub/2088","pdf_url":null,"source":{"id":"https://openalex.org/S4306402611","display_name":"ScholarWorks @ UTRGV (The University of Texas Rio Grande Valley)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2802326326","host_organization_name":"The University of Texas Rio Grande Valley","host_organization_lineage":["https://openalex.org/I2802326326"],"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":"School of Medicine Publications","raw_type":"text"},{"id":"pmh:oai:doaj.org/article:6d863cf75c1e41ca9803d07ef4d66ddf","is_oa":true,"landing_page_url":"https://doaj.org/article/6d863cf75c1e41ca9803d07ef4d66ddf","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 6 (2026)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13044517","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13044517/","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.2026.1677524","is_oa":true,"landing_page_url":"https://doi.org/10.3389/fbinf.2026.1677524","pdf_url":"https://public-pages-files-2025.frontiersin.org/journals/bioinformatics/articles/10.3389/fbinf.2026.1677524/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":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.4365941286087036}],"awards":[],"funders":[{"id":"https://openalex.org/F4320316682","display_name":"Universit\u00e9 Mohammed VI Polytechnique","ror":"https://ror.org/03xc55g68"},{"id":"https://openalex.org/F4320323771","display_name":"Centre National pour la Recherche Scientifique et Technique","ror":"https://ror.org/00675rp98"},{"id":"https://openalex.org/F4320329392","display_name":"Fondation OCP","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7134059509.pdf","grobid_xml":"https://content.openalex.org/works/W7134059509.grobid-xml"},"referenced_works_count":47,"referenced_works":["https://openalex.org/W311927316","https://openalex.org/W1966804706","https://openalex.org/W1971256172","https://openalex.org/W2041205020","https://openalex.org/W2047342401","https://openalex.org/W2051670729","https://openalex.org/W2095423661","https://openalex.org/W2109340942","https://openalex.org/W2509449660","https://openalex.org/W2512372054","https://openalex.org/W2570557285","https://openalex.org/W2572080171","https://openalex.org/W2804822363","https://openalex.org/W2810590044","https://openalex.org/W2897032734","https://openalex.org/W2986766041","https://openalex.org/W3009912996","https://openalex.org/W3014708904","https://openalex.org/W3088451620","https://openalex.org/W3091759688","https://openalex.org/W3105996820","https://openalex.org/W3113160517","https://openalex.org/W3120695751","https://openalex.org/W3139903895","https://openalex.org/W3164617707","https://openalex.org/W3167085630","https://openalex.org/W3180160398","https://openalex.org/W3211062082","https://openalex.org/W4220796085","https://openalex.org/W4226245112","https://openalex.org/W4309908854","https://openalex.org/W4312163442","https://openalex.org/W4366577362","https://openalex.org/W4385462668","https://openalex.org/W4386289801","https://openalex.org/W4386391314","https://openalex.org/W4387643843","https://openalex.org/W4388116566","https://openalex.org/W4389916724","https://openalex.org/W4393852016","https://openalex.org/W4399731408","https://openalex.org/W4400333215","https://openalex.org/W4404055298","https://openalex.org/W4405401640","https://openalex.org/W4406139115","https://openalex.org/W4408007759","https://openalex.org/W4415781795"],"related_works":[],"abstract_inverted_index":{"Four":[0],"peptides":[1],"(AM1,":[2],"AM3,":[3,51],"AM4":[4,35,64],"and":[5,41,52,59,70,73,86],"AM5)":[6],"showed":[7],"strong":[8],"predicted":[9],"antiviral":[10],"activity":[11],"(>85%).":[12],"Docking":[13],"identified":[14],"AM5":[15,53,87,92],"as":[16,93],"the":[17,26,37,80,84,94],"most":[18,95],"affinity":[19],"ligand":[20],"(\u0394G":[21],"=":[22],"-14.0":[23],"kcal/mol),":[24],"targeting":[25],"S2":[27],"fusion":[28],"domain,":[29],"followed":[30],"by":[31],"AM3":[32,85],"(allosteric":[33],"mechanism),":[34],"(targeting":[36],"furin":[38],"cleavage":[39],"site),":[40],"AM1":[42],"(specific":[43],"RBD":[44],"inhibitor).":[45],"MD":[46],"simulations":[47],"revealed":[48],"that":[49],"AM1,":[50],"form":[54],"structurally":[55],"stable":[56],"complexes":[57],"(low":[58],"constant":[60],"RMSD).":[61],"In":[62],"contrast,":[63],"induces":[65],"significant":[66],"conformational":[67],"instability":[68],"(high":[69],"non-convergent":[71],"RMSD)":[72],"overall":[74],"decompaction.":[75],"Thermodynamic":[76],"analyses":[77],"(FEL)":[78],"confirm":[79],"superior":[81],"stability":[82],"of":[83],"complexes.":[88],"These":[89],"results":[90],"position":[91],"promising":[96],"blocking":[97],"candidate.":[98]},"counts_by_year":[],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2026-03-07T00:00:00"}
