{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,17]],"date-time":"2026-07-17T15:03:43Z","timestamp":1784300623784,"version":"3.55.0"},"reference-count":29,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T00:00:00Z","timestamp":1778025600000},"content-version":"vor","delay-in-days":5,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Birth Defects Research"],"published-print":{"date-parts":[[2026,5]]},"abstract":"ABSTRACT<\/jats:title>\n \n Background<\/jats:title>\n \n Valproic acid (VPA) is a widely used antiepileptic drug and known teratogen that induces developmental defects in part via aberrant activation of the AP\u20101 (c\u2010Fos\/c\u2010Jun) transcription factor pathway. We investigated whether phytochemicals from\n \n Satureja hortensis<\/jats:italic>\n <\/jats:styled-content>\n L.<\/jats:italic>\n (summer savory) can modulate this pathway.\n <\/jats:p>\n <\/jats:sec>\n \n Methods<\/jats:title>\n \n In this study, we employed structure\u2010based computational methods to screen phytoconstituents of\n \n S. hortensis<\/jats:italic>\n <\/jats:styled-content>\n against the AP\u20101 (Fos\/Jun) transcription factor.\n <\/jats:p>\n <\/jats:sec>\n \n Results<\/jats:title>\n Molecular docking predicted that the top ligands, cedrelanol and allo\u2010aromadendrene, bound the DNA\u2010bound AP\u20101 complex (1FOS) with affinities of \u22127.7\u2009kcal\/mol each, exceeding the \u22127.3\u2009kcal\/mol affinity of the reference inhibitor SR11302. Subsequent 100\u2010ns molecular dynamics simulation of the cedrelanol\u20101FOS complex confirmed stable binding the protein backbone RMSD remained between 0.8\u20131.2\u2009\u00c5 and the ligand RMSD stayed below 1.3\u2009\u00c5 throughout the trajectory. MM\/GBSA binding free energy analysis further indicated a highly favorable \u0394G_binding of \u221275.04\u2009kcal\/mol for the cedrelanol\u20101FOS complex.<\/jats:p>\n <\/jats:sec>\n \n Conclusion<\/jats:title>\n \n These integrated results highlight cedrelanol as a potent AP\u20101 modulator, providing a molecular basis for exploring\n \n S. hortensis<\/jats:italic>\n <\/jats:styled-content>\n terpenoids to mitigate VPA\u2010induced teratogenic AP\u20101 hyperactivation. These findings suggest that\n \n S. hortensis<\/jats:italic>\n <\/jats:styled-content>\n phytochemicals as plausible inhibitors of AP\u20101, with potential implications for developing plant\u2010derived agents to mitigate VPA teratogenicity.\n <\/jats:p>\n <\/jats:sec>","DOI":"10.1002\/bdr2.70054","type":"journal-article","created":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T05:54:37Z","timestamp":1778133277000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational Studies of\n \n Satureja hortensis<\/i>\n <\/scp>\n Phytochemicals as Inhibitors of\n AP<\/scp>\n \u20101 (\n FOS<\/scp>\n \/\n JUN<\/scp>\n ) Activation in Valproic Acid Teratogenicity"],"prefix":"10.1002","volume":"118","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6552-7522","authenticated-orcid":false,"given":"Vindya","family":"Nagarakere Shankara","sequence":"first","affiliation":[{"name":"Department of Pharmacology Al\u2010Ameen College of Pharmacy Bengaluru India"},{"name":"Department of Pharmacology Faculty of Pharmacy, Sri Adichunchanagiri College of Pharmacy, Adichunchanagiri University B.G Nagara India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Syed Sagheer","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Faculty of Pharmacy, Sri Adichunchanagiri College of Pharmacy, Adichunchanagiri University B.G Nagara India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8153-2839","authenticated-orcid":false,"given":"Bharathi","family":"Doddla Raghunathanaidu","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Faculty of Pharmacy, Sri Adichunchanagiri College of Pharmacy, Adichunchanagiri University B.G Nagara India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,6]]},"reference":[{"issue":"12","key":"e_1_2_13_2_1","first-page":"1","article-title":"Network Pharmacology Integrated Molecular Docking and Dynamics to Elucidate Saffron Compounds Targeting Human COX\u20102 Protein","volume":"59","author":"Ali A.","year":"2023","journal-title":"Medicus"},{"issue":"2","key":"e_1_2_13_3_1","first-page":"1863","article-title":"Phytochemical Screening and Biological Activity of Lamiaceae Family Plant Extracts","volume":"15","author":"Cocan I.","year":"2018","journal-title":"Experimental and Therapeutic 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N.","year":"2017","journal-title":"Medicine"},{"key":"e_1_2_13_18_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12307-017-0202-0"},{"key":"e_1_2_13_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/fsn3.4288"},{"key":"e_1_2_13_20_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M101287200"},{"key":"e_1_2_13_21_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41380-024-02732-0"},{"key":"e_1_2_13_22_1","first-page":"117793222513650","article-title":"Repurposing Terfenadine and Domperidone for Inhibition of Apoptotic Gene Association in Colorectal Cancer: A System Pharmacology Approach Integrated With Molecular Docking, MD Simulations, and Post\u2010MD Simulation Analysis","volume":"19","author":"Pushpaveni C.","year":"2025","journal-title":"Bioinformatics and Biology 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