{"id":"https://openalex.org/W7166674355","doi":"https://doi.org/10.6084/m9.figshare.32840161","title":"Computational design and experimental validation of peptide inhibitors to disrupt urease enzyme maturation in pathogenic bacteria Proteus mirabilis","display_name":"Computational design and experimental validation of peptide inhibitors to disrupt urease enzyme maturation in pathogenic bacteria Proteus mirabilis","publication_year":2026,"publication_date":"2026-06-30","ids":{"openalex":"https://openalex.org/W7166674355","doi":"https://doi.org/10.6084/m9.figshare.32840161"},"language":"en","primary_location":{"id":"doi:10.6084/m9.figshare.32840161","doi":"https://doi.org/10.6084/m9.figshare.32840161","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.32840161","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"volume":null,"type":"dataset","is_traditional":false,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.6084/m9.figshare.32840161","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038456411","display_name":"Muhammad Shaheen Iqbal","orcid":"https://orcid.org/0000-0002-3586-7531","observed_orcids":["https://orcid.org/0000-0002-3586-7531"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Muhammad Shaheen Iqbal","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5139709113","display_name":"Muhammad Saleem","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Muhammad Saleem","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043822162","display_name":"Yasar Saleem","orcid":"https://orcid.org/0000-0001-5799-5393","observed_orcids":["https://orcid.org/0000-0001-5799-5393"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yasar Saleem","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136658318","display_name":"Muhammad Jadoon Khan","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Muhammad Jadoon Khan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066666810","display_name":"Rao Muhammad Abid Khan","orcid":"https://orcid.org/0000-0002-0239-8927","observed_orcids":["https://orcid.org/0000-0002-0239-8927"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Rao Muhammad Abid Khan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5139664174","display_name":"Muhammad Imran","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Muhammad Imran","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5108317323","display_name":"Muhammad Muddassar","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Muhammad Muddassar","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.44850000739097595,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.44850000739097595,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.22599999606609344,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.09099999815225601,"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/urease","display_name":"urease","score":0.6959999799728394},{"id":"https://openalex.org/keywords/proteus-mirabilis","display_name":"Proteus mirabilis","score":0.9089999794960022},{"id":"https://openalex.org/keywords/nickel-incorporation","display_name":"nickel incorporation","score":0.8579999804496765},{"id":"https://openalex.org/keywords/enzyme-maturation","display_name":"enzyme maturation","score":0.8519999980926514},{"id":"https://openalex.org/keywords/peptide-inhibitors","display_name":"peptide inhibitors","score":0.9200000166893005},{"id":"https://openalex.org/keywords/protein-protein-interaction-disruption","display_name":"protein-protein interaction disruption","score":0.8539999723434448},{"id":"https://openalex.org/keywords/virulence-factors","display_name":"virulence factors","score":0.6639999747276306},{"id":"https://openalex.org/keywords/binding-affinity-prediction","display_name":"binding affinity prediction","score":0.4790000021457672},{"id":"https://openalex.org/keywords/acid-tolerance","display_name":"acid resistance","score":0.3109999895095825}],"concepts":[{"id":"https://openalex.org/C106847996","wikidata":"https://www.wikidata.org/wiki/Q898756","display_name":"Surface plasmon resonance","level":3,"score":0.6251000165939331},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.607699990272522},{"id":"https://openalex.org/C2779521917","wikidata":"https://www.wikidata.org/wiki/Q22327086","display_name":"Urease","level":3,"score":0.5914999842643738},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.582099974155426},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5260000228881836},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5242999792098999},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.47760000824928284},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.47510001063346863},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.41589999198913574},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.4034000039100647},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"score":0.3962000012397766},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.38960000872612},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.3853999972343445},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.35929998755455017},{"id":"https://openalex.org/C2781090273","wikidata":"https://www.wikidata.org/wiki/Q1623405","display_name":"Virulence factor","level":4,"score":0.357699990272522},{"id":"https://openalex.org/C60987743","wikidata":"https://www.wikidata.org/wiki/Q1460232","display_name":"Virulence","level":3,"score":0.3409999907016754},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.3352999985218048},{"id":"https://openalex.org/C2778883795","wikidata":"https://www.wikidata.org/wiki/Q804517","display_name":"Pathogenic bacteria","level":3,"score":0.3352000117301941},{"id":"https://openalex.org/C179470777","wikidata":"https://www.wikidata.org/wiki/Q356661","display_name":"Bacterial adhesin","level":4,"score":0.3215000033378601},{"id":"https://openalex.org/C167625842","wikidata":"https://www.wikidata.org/wiki/Q899763","display_name":"Peptide sequence","level":3,"score":0.31869998574256897},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.3179999887943268},{"id":"https://openalex.org/C2778460671","wikidata":"https://www.wikidata.org/wiki/Q485277","display_name":"Histidine","level":3,"score":0.31520000100135803},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.31150001287460327},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.29829999804496765},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2824000120162964},{"id":"https://openalex.org/C143065580","wikidata":"https://www.wikidata.org/wiki/Q3285695","display_name":"Mutant","level":3,"score":0.2799000144004822},{"id":"https://openalex.org/C96305047","wikidata":"https://www.wikidata.org/wiki/Q367473","display_name":"F\u00f6rster resonance energy transfer","level":3,"score":0.27810001373291016},{"id":"https://openalex.org/C2776471321","wikidata":"https://www.wikidata.org/wiki/Q7166526","display_name":"Peptide library","level":4,"score":0.26429998874664307},{"id":"https://openalex.org/C2780430158","wikidata":"https://www.wikidata.org/wiki/Q7685902","display_name":"Target protein","level":3,"score":0.2637999951839447},{"id":"https://openalex.org/C25166345","wikidata":"https://www.wikidata.org/wiki/Q4914012","display_name":"Binding domain","level":3,"score":0.2565999925136566}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.6084/m9.figshare.32840161","doi":"https://doi.org/10.6084/m9.figshare.32840161","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.32840161","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},{"id":"doi:10.6084/m9.figshare.32840161.v1","doi":"https://doi.org/10.6084/m9.figshare.32840161.v1","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.32840161.v1","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"}],"best_oa_location":{"id":"doi:10.6084/m9.figshare.32840161","doi":"https://doi.org/10.6084/m9.figshare.32840161","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.32840161","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W1996757360","https://openalex.org/W2045285286","https://openalex.org/W4387539370","https://openalex.org/W2153934558","https://openalex.org/W3037614206","https://openalex.org/W7006658283","https://openalex.org/W47910607","https://openalex.org/W1980447876","https://openalex.org/W7136824304","https://openalex.org/W3046828752"],"abstract_inverted_index":{"Urease,":[0],"an":[1,35],"essential":[2],"virulence":[3],"factor":[4],"in":[5,38,118,177],"pathogens":[6],"such":[7],"as":[8],"Proteus":[9],"mirabilis,":[10],"requires":[11],"nickel":[12,39],"incorporation":[13],"into":[14,221],"its":[15],"active":[16],"site":[17],"for":[18,117,158,196],"maturation.":[19],"This":[20],"process":[21],"is":[22],"mediated":[23],"by":[24],"accessory":[25],"proteins,":[26],"with":[27,154,215],"a":[28],"key":[29,170],"role":[30],"of":[31,42,140],"UreE\u2013UreG":[32,74,121],"interaction":[33,44,71,226],"representing":[34],"early":[36],"step":[37],"delivery.":[40],"Disruption":[41],"this":[43,59],"impairs":[45],"enzyme":[46],"maturation,":[47],"reduces":[48],"urease":[49,216,240],"secretion,":[50],"and":[51,65,82,97,106,130,147,162,179,185,200,218],"limits":[52],"microbial":[53],"survival":[54],"under":[55],"acidic":[56],"conditions.":[57],"In":[58],"study,":[60],"peptide":[61,152,175],"inhibitors":[62],"were":[63,78,95,115],"designed":[64],"evaluated":[66],"to":[67,137,237],"target":[68,238],"the":[69,73,92,141,222],"protein-protein":[70,225],"within":[72],"complex.":[75],"Protein":[76],"structures":[77],"predicted":[79],"using":[80,99,125],"AlphaFold2,":[81],"hotspot":[83,171],"analysis":[84,149],"identified":[85],"critical":[86],"interface":[87],"residues.":[88],"Peptides":[89],"generated":[90],"via":[91,183],"PeptiDerive":[93],"server":[94],"refined":[96],"prioritized":[98],"HPEPDOCK,":[100],"HADDOCK":[101],"Z-scores,":[102],"Prodigy":[103],"binding-affinity":[104],"estimates,":[105],"molecular":[107],"dynamics":[108,145],"simulation":[109],"data.":[110],"The":[111,228],"top":[112],"five":[113],"peptides":[114,212],"synthesized":[116],"vitro":[119],"evaluation.":[120],"binding":[122,176],"was":[123,135],"assessed":[124],"Surface":[126],"Plasmon":[127],"Resonance":[128],"(SPR),":[129],"Differential":[131],"Scanning":[132],"Fluorimetry":[133],"(DSF)":[134],"used":[136],"evaluate":[138],"stabilization":[139],"protein-peptide":[142],"complexes.":[143],"Molecular":[144],"simulations":[146],"MM-GBSA":[148],"demonstrated":[150],"stable":[151,174],"binding,":[153],"favorable":[155],"free":[156],"energies":[157],"G11-UreE":[159,178],"(\u221238.737":[160],"kcal/mol)":[161],"E09-UreG":[163,180,197],"(\u221227.491":[164],"kcal/mol).":[165],"Per-residue":[166],"energy":[167],"decomposition":[168],"revealed":[169,192],"residues":[172],"driving":[173],"complexes,":[181],"primarily":[182],"electrostatic":[184],"van":[186],"der":[187],"Waals":[188],"interactions.":[189],"Consistently,":[190],"DSF":[191],"positive":[193],"\u0394Tm":[194],"shifts":[195],"(+2.0":[198],"\u00b0C)":[199],"UreE-G11":[201],"(+2.5":[202],"\u00b0C),":[203],"confirming":[204],"complex":[205],"formation.":[206],"These":[207],"results":[208],"suggest":[209],"that":[210],"engineered":[211],"may":[213],"interfere":[214],"maturation":[217],"provide":[219],"insights":[220],"mechanisms":[223],"underlying":[224],"modulation.":[227],"findings":[229],"support":[230],"peptide-based":[231],"strategies":[232],"can":[233],"be":[234],"promising":[235],"approaches":[236],"bacterial":[239],"virulence.":[241]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-07-01T00:00:00"}
