{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T07:06:55Z","timestamp":1791356815119,"version":"4.3.1"},"reference-count":50,"publisher":"Termedia Sp. z.o.o.","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["BioTechnologia"],"abstract":"<jats:sec>\n                    <jats:title>Background<\/jats:title>\n                    <jats:p>Atopic dermatitis (AD) is a\u00a0chronic inflammatory skin disease involving complex immune pathways. Natural compounds derived from Aloe vera are attracting increasing attention for their potential in the\u00a0treatment of\u00a0dermatological disorders.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Material and methods<\/jats:title>\n                    <jats:p>A virtual screening of 110 A. vera-derived phytoconstituents was performed against three key protein targets implicated in AD: interleukin-4 receptor alpha, Janus kinase 1, and phosphodiesterase 4D. The top-ranked compounds were further assessed using absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties to evaluate drug-likeness and safety profiles. Molecular dynamics (MD) simulations over 100 ns were conducted to examine the\u00a0structural stability of\u00a0the\u00a0selected ligand\u2013protein complexes.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>Quercetin and kaempferol showed the\u00a0highest binding affinities across all three targets. ADMET analysis confirmed their favorable pharmacokinetic and safety profiles. MD simulations revealed stable and compact protein\u2013ligand interactions, supporting their potential as multitarget inhibitors of\u00a0AD.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusions<\/jats:title>\n                    <jats:p>Quercetin and kaempferol from A. vera emerge as promising multitarget lead candida\u00adtes for AD treatment, particularly for topical therapeutic applications. These findings warrant further in vitro and in vivo validation to support their potential clinical translation.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.5114\/bta\/216302","type":"journal-article","created":{"date-parts":[[2026,6,27]],"date-time":"2026-06-27T08:52:31Z","timestamp":1782550351000},"page":"121-136","source":"Crossref","is-referenced-by-count":1,"title":["In silico investigation of\u00a0Aloe vera phytoconstituents targeting key proteins involved in atopic dermatitis progression"],"prefix":"10.5114","volume":"107","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-7637-7928","authenticated-orcid":false,"given":"Lamiae","family":"El Bouamri","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-4026-1367","authenticated-orcid":false,"given":"Amal","family":"Bouribab","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8901-047X","authenticated-orcid":false,"given":"Mohamed","family":"Bouachrine","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2344-5101","authenticated-orcid":true,"given":"Samir","family":"Chtita","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"3061","published-online":{"date-parts":[[2026,6,27]]},"reference":[{"key":"ref-1913724","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-022-05097-9"},{"key":"ref-1913725","doi-asserted-by":"publisher","DOI":"10.1016\/j.sciaf.2023.e01745"},{"key":"ref-1913726","doi-asserted-by":"crossref","unstructured":"Abchir O, Yamari I, Nour H, Daoui O, ElKhattabi S, Errougui A, Chtita S. 2023b. 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