{"id":"https://openalex.org/W4410230331","doi":"https://doi.org/10.1016/j.compbiolchem.2025.108501","title":"Machine learning-driven discovery of antimicrobial peptides targeting the GAPDH-TPI protein-protein interaction in Schistosoma mansoni for novel antischistosomal therapeutics","display_name":"Machine learning-driven discovery of antimicrobial peptides targeting the GAPDH-TPI protein-protein interaction in Schistosoma mansoni for novel antischistosomal therapeutics","publication_year":2025,"publication_date":"2025-05-09","ids":{"openalex":"https://openalex.org/W4410230331","doi":"https://doi.org/10.1016/j.compbiolchem.2025.108501","pmid":"https://pubmed.ncbi.nlm.nih.gov/40373611"},"language":"en","primary_location":{"id":"doi:10.1016/j.compbiolchem.2025.108501","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2025.108501","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1016/j.compbiolchem.2025.108501","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058775416","display_name":"Mustafa Alhaji Isa","orcid":"https://orcid.org/0000-0003-0074-5902"},"institutions":[{"id":"https://openalex.org/I24027795","display_name":"University of Johannesburg","ror":"https://ror.org/04z6c2n17","country_code":"ZA","type":"education","lineage":["https://openalex.org/I24027795"]}],"countries":["ZA"],"is_corresponding":true,"raw_author_name":"Mustafa Alhaji Isa","raw_affiliation_strings":["Molecular Biophysics and Structural Biology (MBSB) Group, Department of Biochemistry, University of Johannesburg, Auckland Park Kingsway Campus, Johannesburg 2006, South Africa. Electronic address: mustaphai@uj.ac.za"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Biophysics and Structural Biology (MBSB) Group, Department of Biochemistry, University of Johannesburg, Auckland Park Kingsway Campus, Johannesburg 2006, South Africa. Electronic address: mustaphai@uj.ac.za","institution_ids":["https://openalex.org/I24027795"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085951889","display_name":"Abidemi Paul Kappo","orcid":"https://orcid.org/0000-0003-2521-8957"},"institutions":[{"id":"https://openalex.org/I24027795","display_name":"University of Johannesburg","ror":"https://ror.org/04z6c2n17","country_code":"ZA","type":"education","lineage":["https://openalex.org/I24027795"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Abidemi Paul Kappo","raw_affiliation_strings":["Molecular Biophysics and Structural Biology (MBSB) Group, Department of Biochemistry, University of Johannesburg, Auckland Park Kingsway Campus, Johannesburg 2006, South Africa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Biophysics and Structural Biology (MBSB) Group, Department of Biochemistry, University of Johannesburg, Auckland Park Kingsway Campus, Johannesburg 2006, South Africa","institution_ids":["https://openalex.org/I24027795"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5058775416"],"corresponding_institution_ids":["https://openalex.org/I24027795"],"apc_list":{"value":2960,"currency":"USD","value_usd":2960},"apc_paid":{"value":2960,"currency":"USD","value_usd":2960},"fwci":3.7339,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.93194444,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"118","issue":null,"first_page":"108501","last_page":"108501"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11103","display_name":"Antimicrobial Peptides and Activities","score":0.9994999766349792,"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":0.9994999766349792,"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/T11403","display_name":"Invertebrate Immune Response Mechanisms","score":0.9740999937057495,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9563000202178955,"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/virtual-screening","display_name":"Virtual screening","score":0.5879470109939575},{"id":"https://openalex.org/keywords/schistosoma-mansoni","display_name":"Schistosoma mansoni","score":0.5866886377334595},{"id":"https://openalex.org/keywords/glyceraldehyde-3-phosphate-dehydrogenase","display_name":"Glyceraldehyde 3-phosphate dehydrogenase","score":0.5842521786689758},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.5568088889122009},{"id":"https://openalex.org/keywords/antimicrobial-peptides","display_name":"Antimicrobial peptides","score":0.542831301689148},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5096721649169922},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5012319087982178},{"id":"https://openalex.org/keywords/triosephosphate-isomerase","display_name":"Triosephosphate isomerase","score":0.49263983964920044},{"id":"https://openalex.org/keywords/antimicrobial","display_name":"Antimicrobial","score":0.46464061737060547},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.42720067501068115},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4038800001144409},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3958973288536072},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.376793771982193},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.34312957525253296},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.2525632977485657},{"id":"https://openalex.org/keywords/dehydrogenase","display_name":"Dehydrogenase","score":0.17751508951187134},{"id":"https://openalex.org/keywords/schistosomiasis","display_name":"Schistosomiasis","score":0.13076484203338623},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.08757051825523376}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5879470109939575},{"id":"https://openalex.org/C2776863245","wikidata":"https://www.wikidata.org/wiki/Q2324689","display_name":"Schistosoma mansoni","level":4,"score":0.5866886377334595},{"id":"https://openalex.org/C134792803","wikidata":"https://www.wikidata.org/wiki/Q424886","display_name":"Glyceraldehyde 3-phosphate dehydrogenase","level":4,"score":0.5842521786689758},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.5568088889122009},{"id":"https://openalex.org/C540938839","wikidata":"https://www.wikidata.org/wiki/Q1201508","display_name":"Antimicrobial peptides","level":3,"score":0.542831301689148},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5096721649169922},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5012319087982178},{"id":"https://openalex.org/C2778727959","wikidata":"https://www.wikidata.org/wiki/Q24777683","display_name":"Triosephosphate isomerase","level":3,"score":0.49263983964920044},{"id":"https://openalex.org/C4937899","wikidata":"https://www.wikidata.org/wiki/Q68541106","display_name":"Antimicrobial","level":2,"score":0.46464061737060547},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.42720067501068115},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4038800001144409},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3958973288536072},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.376793771982193},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.34312957525253296},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2525632977485657},{"id":"https://openalex.org/C2776317432","wikidata":"https://www.wikidata.org/wiki/Q412547","display_name":"Dehydrogenase","level":3,"score":0.17751508951187134},{"id":"https://openalex.org/C2776225656","wikidata":"https://www.wikidata.org/wiki/Q221159","display_name":"Schistosomiasis","level":3,"score":0.13076484203338623},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08757051825523376},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C90856448","wikidata":"https://www.wikidata.org/wiki/Q431","display_name":"Zoology","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C165901193","wikidata":"https://www.wikidata.org/wiki/Q3129936","display_name":"Helminths","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000089882","descriptor_name":"Antimicrobial Peptides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000089882","descriptor_name":"Antimicrobial Peptides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000089882","descriptor_name":"Antimicrobial Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000089882","descriptor_name":"Antimicrobial Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000818","descriptor_name":"Animals","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":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D005987","descriptor_name":"Glyceraldehyde-3-Phosphate Dehydrogenases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D005987","descriptor_name":"Glyceraldehyde-3-Phosphate Dehydrogenases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D005987","descriptor_name":"Glyceraldehyde-3-Phosphate Dehydrogenases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D005987","descriptor_name":"Glyceraldehyde-3-Phosphate Dehydrogenases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D012550","descriptor_name":"Schistosoma mansoni","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D012550","descriptor_name":"Schistosoma mansoni","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D012550","descriptor_name":"Schistosoma mansoni","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D012550","descriptor_name":"Schistosoma mansoni","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D012550","descriptor_name":"Schistosoma mansoni","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012550","descriptor_name":"Schistosoma mansoni","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D012556","descriptor_name":"Schistosomicides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D012556","descriptor_name":"Schistosomicides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D012556","descriptor_name":"Schistosomicides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012556","descriptor_name":"Schistosomicides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014305","descriptor_name":"Triose-Phosphate Isomerase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D014305","descriptor_name":"Triose-Phosphate Isomerase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D014305","descriptor_name":"Triose-Phosphate Isomerase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D014305","descriptor_name":"Triose-Phosphate Isomerase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.compbiolchem.2025.108501","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2025.108501","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},{"id":"pmid:40373611","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40373611","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":"Computational biology and chemistry","raw_type":null}],"best_oa_location":{"id":"doi:10.1016/j.compbiolchem.2025.108501","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2025.108501","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320310050","display_name":"University of Utah","ror":"https://ror.org/03r0ha626"},{"id":"https://openalex.org/F4320320671","display_name":"National Research Foundation","ror":"https://ror.org/05s0g1g46"},{"id":"https://openalex.org/F4320323959","display_name":"University of Johannesburg","ror":"https://ror.org/04z6c2n17"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1978330227","https://openalex.org/W1991081822","https://openalex.org/W1997152791","https://openalex.org/W1997868832","https://openalex.org/W2012227432","https://openalex.org/W2054602599","https://openalex.org/W2094389762","https://openalex.org/W2095719702","https://openalex.org/W2097099115","https://openalex.org/W2097236266","https://openalex.org/W2099861795","https://openalex.org/W2105410804","https://openalex.org/W2108627006","https://openalex.org/W2114850508","https://openalex.org/W2116375742","https://openalex.org/W2130479394","https://openalex.org/W2132629607","https://openalex.org/W2153983456","https://openalex.org/W2154019529","https://openalex.org/W2159861471","https://openalex.org/W2160780417","https://openalex.org/W2175270296","https://openalex.org/W2330768250","https://openalex.org/W2512372054","https://openalex.org/W2562261325","https://openalex.org/W2566663059","https://openalex.org/W2791331000","https://openalex.org/W2792580658","https://openalex.org/W2799524357","https://openalex.org/W2806070832","https://openalex.org/W2905513325","https://openalex.org/W2912045934","https://openalex.org/W2964206522","https://openalex.org/W2997591727","https://openalex.org/W3092605618","https://openalex.org/W3096084006","https://openalex.org/W3135122434","https://openalex.org/W3153861605","https://openalex.org/W3155214885","https://openalex.org/W3176194063","https://openalex.org/W3182945054","https://openalex.org/W4233483128","https://openalex.org/W4243942158","https://openalex.org/W4255594044","https://openalex.org/W4392975642","https://openalex.org/W4396633474","https://openalex.org/W4396721167","https://openalex.org/W4400883512","https://openalex.org/W4404789314","https://openalex.org/W6675354045","https://openalex.org/W6765912032","https://openalex.org/W6783691199","https://openalex.org/W6866745953"],"related_works":["https://openalex.org/W2002849949","https://openalex.org/W2033057051","https://openalex.org/W2091477014","https://openalex.org/W2601666362","https://openalex.org/W2042484158","https://openalex.org/W2479563734","https://openalex.org/W2195969808","https://openalex.org/W1649336778","https://openalex.org/W1599779948","https://openalex.org/W2047099561"],"abstract_inverted_index":{"Schistosomiasis,":[0],"caused":[1],"by":[2],"Schistosoma":[3,261],"mansoni":[4,62,246,262,279,321],",":[5,63],"remains":[6],"a":[7,64,232,273],"significant":[8],"public":[9],"health":[10],"burden,":[11],"particularly":[12],"in":[13,60,244,277],"endemic":[14],"regions":[15],"with":[16,162],"limited":[17],"access":[18],"to":[19,26,79,109,143,257,303],"effective":[20],"treatment.":[21],"The":[22,115],"emergence":[23],"of":[24,32,41,47,159,183,188,238,292,316],"resistance":[25],"praziquantel":[27,324],"necessitates":[28],"the":[29,39,48,84,130,144,157,289,304,314],"urgent":[30],"discovery":[31],"novel":[33],"therapeutic":[34],"targets.":[35],"This":[36],"study":[37],"explores":[38],"potential":[40,221],"antimicrobial":[42],"peptides":[43,98],"(AMPs)":[44],"as":[45,129,222],"inhibitors":[46,240],"glyceraldehyde-3-phosphate":[49],"dehydrogenase":[50],"(GAPDH)":[51],"and":[52,93,106,123,138,176,213,252,266,284],"triose":[53],"phosphate":[54],"isomerase":[55],"(TPI)":[56],"protein-protein":[57],"interaction":[58,276],"(PPI)":[59],"S.":[61,245,278,320],"crucial":[65],"glycolytic":[66],"pathway":[67],"component":[68],"essential":[69],"for":[70,207,225,234,319],"parasite":[71],"survival.":[72],"A":[73],"machine":[74],"learning-driven":[75],"approach":[76],"was":[77],"employed":[78],"filter":[80],"3,306":[81],"AMPs":[82,259],"from":[83],"Antimicrobial":[85],"Peptide":[86],"Database":[87],"(APD)":[88],"based":[89,101],"on":[90,102],"physicochemical":[91,104],"properties":[92],"predicted":[94],"binding":[95,136,204,270,300],"affinities.":[96],"Eighteen":[97],"were":[99,255],"selected":[100],"desirable":[103],"attributes":[105],"further":[107,192,235],"subjected":[108],"molecular":[110,250],"docking":[111],"using":[112],"HADDOCK":[113],"2.4.":[114],"results":[116],"identified":[117],"AP02590":[118,208,265],"(-103.5":[119],"\u00b1":[120,126,149,210,216],"2.7":[121],"kcal/mol)":[122,128,212],"AP02754":[124,214,267],"(-87.8":[125],"1.0":[127],"most":[131],"promising":[132],"inhibitors,":[133],"exhibiting":[134],"strong":[135,269],"affinities":[137],"stable":[139,285],"complex":[140,147],"formation":[141],"compared":[142,302],"native":[145,305],"GAPDH-TPI":[146,306],"(-77.8":[148],"17.2":[150],"kcal/mol).":[151],"Molecular":[152],"dynamics":[153],"(MD)":[154],"simulations":[155,254],"confirmed":[156,288],"stability":[158,291],"these":[160,200],"complexes,":[161],"lower":[163],"root":[164,178],"mean":[165,179],"square":[166,180],"deviation":[167],"(RMSD)":[168],"values":[169,287],"(AP02590:":[170],"~2.5":[171],"\u00c5,":[172],"AP02754:":[173],"~3.0":[174],"\u00c5)":[175],"reduced":[177],"fluctuation":[181],"(RMSF)":[182],"key":[184,274],"interacting":[185],"residues.":[186],"Radius":[187],"gyration":[189],"(Rg)":[190],"analysis":[191,198],"indicated":[193],"compact":[194],"structural":[195,290],"stability.":[196],"MMGBSA":[197],"validated":[199],"findings,":[201],"showing":[202],"favourable":[203],"free":[205,299],"energies":[206,301],"(-50.80":[209],"0.90":[211],"(-46.31":[215],"0.83":[217],"kcal/mol),":[218],"reinforcing":[219],"their":[220,309],"lead":[223],"compounds":[224],"antischistosomal":[226],"drug":[227],"development.":[228],"These":[229],"findings":[230],"provide":[231],"foundation":[233],"experimental":[236],"validation":[237],"peptide-based":[239,317],"targeting":[241,260],"metabolic":[242,275],"pathways":[243],".":[247,263,280],"Machine":[248],"learning,":[249],"docking,":[251],"MD":[253],"applied":[256],"identify":[258],"Peptides":[264,296],"exhibited":[268],"affinity,":[271],"disrupting":[272],"Lower":[281],"RMSD,":[282],"RMSF,":[283],"Rg":[286],"peptide-bound":[293],"GAPDH":[294],"complexes.":[295],"displayed":[297],"superior":[298],"complex,":[307],"highlighting":[308],"inhibitory":[310],"potential.":[311],"Findings":[312],"support":[313],"development":[315],"drugs":[318],"infections,":[322],"addressing":[323],"resistance.":[325]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}