{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T07:06:58Z","timestamp":1791356818413,"version":"4.3.1"},"reference-count":59,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2025,7,11]],"date-time":"2025-07-11T00:00:00Z","timestamp":1752192000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Italian Ministry of Health \u201cRicerca Corrente\u201d","award":["RC2025"],"award-info":[{"award-number":["RC2025"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biomolecules"],"abstract":"<jats:p>Atopic dermatitis (AD) is a chronic, multifactorial inflammatory skin disease characterized by persistent pruritus, immune system dysregulation, and an increased expression of cyclooxygenase-2 (COX-2), an enzyme that plays a central role in the production of prostaglandins and the promotion of inflammatory responses. In this study, we employed a comprehensive computational pipeline to identify phytocompounds capable of inhibiting COX-2 activity, offering an alternative to traditional non-steroidal anti-inflammatory drugs. The African and Traditional Chinese Medicine natural product databases were subjected to molecular screening, which identified six top compounds, namely, Tophit1 (\u221216.528 kcal\/mol), Tophit2 (\u221210.879 kcal\/mol), Tophit3 (\u22129.760 kcal\/mol), Tophit4 (\u22129.752 kcal\/mol), Tophit5 (\u22128.742 kcal\/mol), and Tophit6 (\u22128.098 kcal\/mol), with stronger binding affinities to COX-2 than the control drug rofecoxib (\u22127.305 kcal\/mol). Molecular dynamics simulations over 200 ns, combined with MM\/GBSA binding free energy calculations, consistently identified Tophit1 and Tophit2 as the most stable complexes, exhibiting exceptional structural integrity and a strong binding affinity to the target protein. ADMET profiling via SwissADME and pkCSM validated the drug-likeness, oral bioavailability, and safety of the lead compounds, with no Lipinski rule violations and favorable pharmacokinetic and toxicity profiles. These findings underscore the therapeutic potential of the selected phytocompounds as novel COX-2 inhibitors for the management of atopic-prone skin and warrant further experimental validation.<\/jats:p>","DOI":"10.3390\/biom15070998","type":"journal-article","created":{"date-parts":[[2025,7,17]],"date-time":"2025-07-17T14:13:43Z","timestamp":1752761623000},"page":"998","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Phytocompounds in Precision Dermatology: COX-2 Inhibitors as a Therapeutic Target in Atopic-Prone Skin"],"prefix":"10.3390","volume":"15","author":[{"given":"Muhammad","family":"Suleman","sequence":"first","affiliation":[{"name":"Laboratory of Animal Research Center (LARC), Qatar University, Doha P.O. Box 2713, Qatar"},{"name":"Center for Biotechnology and Microbiology, University of Swat, Swat 19200, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abrar Mohammad","family":"Sayaf","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences, University Sains Malaysia, Gelugor 11800, Malaysia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0060-5870","authenticated-orcid":false,"given":"Chiara","family":"Moltrasio","sequence":"additional","affiliation":[{"name":"Dermatology Unit, Fondazione IRCCS Ca\u2019 Granda Ospedale Maggiore Policlinico, 20122 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1954-4126","authenticated-orcid":false,"given":"Paola Maura","family":"Tricarico","sequence":"additional","affiliation":[{"name":"Department of Pediatrics, Institute for Maternal and Child Health, IRCCS \u201cBurlo Garofolo\u201d, 34137 Trieste, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-8607-1263","authenticated-orcid":false,"given":"Francesco","family":"Giambuzzi","sequence":"additional","affiliation":[{"name":"Department of Advanced Diagnostics, Institute for Maternal and Child Health, IRCCS \u201cBurlo Garofolo\u201d, 34137 Trieste, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8241-2513","authenticated-orcid":false,"given":"Erika","family":"Rimondi","sequence":"additional","affiliation":[{"name":"Department of Translational Medicine and LTTA Centre, University of Ferrara, 44121 Ferrara, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7829-0824","authenticated-orcid":false,"given":"Elisabetta","family":"Melloni","sequence":"additional","affiliation":[{"name":"Department of Translational Medicine and LTTA Centre, University of Ferrara, 44121 Ferrara, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paola","family":"Secchiero","sequence":"additional","affiliation":[{"name":"Department of Translational Medicine and LTTA Centre, University of Ferrara, 44121 Ferrara, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Annalisa","family":"Marcuzzi","sequence":"additional","affiliation":[{"name":"Department of Translational Medicine, University of Ferrara, 44121 Ferrara, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8160-4169","authenticated-orcid":false,"given":"Angelo Valerio","family":"Marzano","sequence":"additional","affiliation":[{"name":"Dermatology Unit, Fondazione IRCCS Ca\u2019 Granda Ospedale Maggiore Policlinico, 20122 Milan, Italy"},{"name":"Department of Pathophysiology and Transplantation, Universit\u00e0 degli Studi di Milano, 20122 Milan, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8493-1168","authenticated-orcid":false,"given":"Sergio","family":"Crovella","sequence":"additional","affiliation":[{"name":"Department of Biomedical Sciences, Health Cluster, Qatar University, Doha P.O. 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