A bioinformatic single-cell and structure-informed framework identifies a baicalin–CA2–keratinocyte state axis in atopic dermatitis
{"Atopic":[0],"dermatitis":[1],"(AD)":[2],"is":[3],"characterized":[4],"by":[5,98],"a":[6,73,116,135,141],"self-reinforcing":[7],"loop":[8],"between":[9],"epidermal":[10,25,75,145],"barrier":[11,106],"dysfunction":[12],"and":[13,23,40,47,49,57,94,105,108,147],"type":[14],"2-skewed":[15],"inflammation;":[16],"yet":[17],"the":[18,86,90],"most":[19],"perturbed":[20],"keratinocyte":[21,87],"states":[22],"actionable":[24],"targets":[26,65],"remain":[27],"incompletely":[28],"defined.":[29],"We":[30],"integrated":[31],"pharmacogenomic":[32],"target":[33],"mining,":[34],"complementary":[35],"machine-learning":[36],"feature":[37],"selection":[38],"(LASSO":[39],"SVM-RFE),":[41],"single-cell":[42],"state-resolved":[43],"perturbation":[44],"analyses":[45,78],"(Augur":[46],"scDist),":[48],"structure-based":[50],"molecular":[51],"modeling":[52],"(molecular":[53],"docking,":[54],"MD":[55],"simulation,":[56],"MM-PBSA":[58,124],"free":[59,126],"energy":[60,127],"calculation)":[61],"to":[62,83],"prioritize":[63],"candidate":[64],"of":[66,100,128],"baicalin":[67],"in":[68,150],"AD.":[69,151],"CA2":[70],"emerged":[71],"as":[72,140],"convergent":[74],"candidate;":[76],"scRNA-seq":[77],"localized":[79],"CA2-associated":[80],"transcriptional":[81],"differences":[82],"keratinocytes,":[84],"with":[85,121],"compartment":[88],"exhibiting":[89],"disease-associated":[91],"strongest":[92],"separability":[93],"transcriptomic":[95],"distance,":[96],"accompanied":[97],"enrichment":[99],"metabolic":[101],"reprogramming,":[102],"epithelial":[103],"junction":[104],"remodeling,":[107],"proliferative":[109],"quiescence":[110],"gene":[111],"programs.":[112],"Structure-based":[113],"evaluation":[114],"supported":[115,137],"computationally":[117,136],"plausible":[118],"baicalin-CA2":[119],"interaction,":[120],"an":[122],"estimated":[123],"binding":[125],"-22.082":[129],"kcal/mol.":[130],"Collectively,":[131],"these":[132],"findings":[133],"nominate":[134],"\\"baicalin-CA2-Kcs9\\"":[138],"axis":[139],"hypothesis-generating":[142],"framework":[143],"for":[144],"stratification":[146],"experimental":[148],"prioritization":[149]}
Authors
- Guilin Zhou (ORCID: https://orcid.org/0000-0003-4909-2834)
- Boyan Yang
- Jun Dai (ORCID: https://orcid.org/0009-0008-4395-9664)
Institutions
- Fourth People's Hospital of Sichuan Province (CN)
- Second People’s Hospital of Yibin (CN)
Publication Details
- Journal
- PLoS ONE
- Published
- 2026-09-11
- DOI
- https://doi.org/10.1371/journal.pone.0356174
- Primary Topic
- Dermatology and Skin Diseases
- Type
- article
- Field-Weighted Citation Impact
- 0.00