{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T21:00:22Z","timestamp":1792789222163,"version":"4.5.0"},"reference-count":42,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2026,9,20]],"date-time":"2026-09-20T00:00:00Z","timestamp":1789862400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"King Saud University","award":["ORF-2026-1326"],"award-info":[{"award-number":["ORF-2026-1326"]}],"id":[{"id":"https:\/\/ror.org\/02f81g417","id-type":"ROR","asserted-by":"crossref"}]},{"award":["ORF-2026-1326"],"award-info":[{"award-number":["ORF-2026-1326"]}],"id":[{"id":"https:\/\/ror.org\/02f81g417","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Curr. Issues Mol. Biol.","CIMB"],"abstract":"<jats:p>The problem of hypertension continues to be a major health challenge in the world, and the need to develop new and safer vasorelaxant agents continues to be a necessity. A compound with known pharmacological benefits that is yet to be examined for its role in blood pressure regulation, quinazolin-4(3H)-one, was synthesized and characterized, and then its vasorelaxant effects were investigated. In vitro vasorelaxation effects were evaluated on isolated rat aortic rings that had been pre-contracted with Epinephrine (EP) and Potassium chloride (KCl). An integrated in silico approach was employed to elucidate the compound\u2019s interactions and properties. The AutoDock Vina (Version 1.5.7) tool was used for molecular docking. Following rigorous protein and ligand preparation, key binding modes at the active sites of the alpha-1 adrenergic receptor (\u03b11-AR) and L-type calcium channels were identified. Quantum chemical properties were calculated by Gaussian 09 using Density Functional Theory (DFT). A combination of the B3LYP functional and the 6-311G (d,p) basis set was used. Molecular Electrostatic Potential (MEP) analysis was performed using GaussView. ADME-Tox, bioavailability, and pharmacokinetic properties were predicted using SwissADME and pkCSM. Quinazolin-4(3H)-one produced concentration-dependent relaxation of EP-pre-contracted aortic rings, regardless of the presence of the endothelium. Moreover, the compound significantly and concentration-dependently inhibited sustained EP-induced contractions. These findings indicate an inhibitory effect on EP-induced vascular contraction, but do not establish a specific \u03b11-adrenergic receptor-mediated mechanism. Molecular docking analysis suggested a favorable potential interaction of quinazolin-4(3H)-one with \u03b11-AR, although this computational prediction does not confirm a functional receptor-mediated effect. DFT and MEP analyses indicated favorable electronic properties and charge distribution that may contribute to molecular interactions. In silico ADME-Tox evaluation predicted favorable drug-like properties, including oral bioavailability and good absorption, with no major toxicity alerts. Overall, quinazolin-4(3H)-one represents a promising lead compound for further investigation of its vasorelaxant and potential antihypertensive properties. Further pharmacological and in vivo studies are required to elucidate its precise mechanism of action and establish its safety and therapeutic potential.<\/jats:p>","DOI":"10.3390\/cimb48090963","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T17:14:59Z","timestamp":1790097299000},"page":"963","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["In Vitro Experimental and Computational Studies of the Vasorelaxant Effects of Quinazolin-4(3H)-one and Its Interaction with \u03b11-Adrenergic Receptors"],"prefix":"10.3390","volume":"48","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7245-9468","authenticated-orcid":false,"given":"Yassine","family":"Rhazi","sequence":"first","affiliation":[{"name":"Engineering Laboratory of Organometallic, Molecular and Environment, Faculty of Sciences Dhar EL Mahraz, Sidi Mohamed Ben Abdellah University, Atlas, P.O. Box 1796, Fez 30000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"given":"Ismail","family":"Bouadid","sequence":"additional","affiliation":[{"name":"Team of Ethnopharmacology and Pharmacognosy, Faculty of Sciences and Techniques Errachidia, Moulay Ismail University of Meknes, Boutalamine, P.O. Box 509, Errachidia 52000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"given":"Fatimazahra","family":"Guerguer","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, P.O. Box 7955, Casablanca 20360, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"resources","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3089-3693","authenticated-orcid":false,"given":"Mohammed","family":"El Mesky","sequence":"additional","affiliation":[{"name":"Laboratory of Materials Engineering for the Environment and Natural Resources, Faculty of Sciences and Techniques, University of Moulay Ismail of Mekn\u00e8s, Boutalamine, P.O. Box 509, Errachidia 52000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6742-3986","authenticated-orcid":false,"given":"Houda","family":"Lamssane","sequence":"additional","affiliation":[{"name":"Laboratory of Applied Organic Chemistry, Faculty of Science and Techniques, Sidi Mohamed Ben Abdellah University, Fez 30050, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"given":"Asmae","family":"Nakkabi","sequence":"additional","affiliation":[{"name":"Laboratory of Materials Engineering for the Environment and Natural Resources, Faculty of Sciences and Techniques, University of Moulay Ismail of Mekn\u00e8s, Boutalamine, P.O. Box 509, Errachidia 52000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0732-6524","authenticated-orcid":false,"given":"Mohamed","family":"Bakhouch","sequence":"additional","affiliation":[{"name":"Laboratory of Bioorganic Chemistry, Department of Chemistry, Faculty of Sciences, Choua\u00efb Doukkali University, P.O. Box 24, El Jadida 24000, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"given":"Malak Yahia","family":"Qattan","sequence":"additional","affiliation":[{"name":"Department of Health Sciences, College of Applied Studies, King Saud University, P.O. Box 4545, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8847-323X","authenticated-orcid":false,"given":"Noorah A.","family":"Alkubaisi","sequence":"additional","affiliation":[{"name":"Department of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2344-5101","authenticated-orcid":false,"given":"Samir","family":"Chtita","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sik, Hassan II University of Casablanca, P.O. Box 7955, Casablanca 20360, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9395-0563","authenticated-orcid":false,"given":"Mourad A. M.","family":"Aboul-Soud","sequence":"additional","affiliation":[{"name":"Center of Excellence in Biotechnology Research, College of Applied Medical Sciences, King Saud University, Riyadh 11433, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"project-administration","vocabulary":"credit"},{"role":"conceptualization","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"}]},{"given":"John P.","family":"Giesy","sequence":"additional","affiliation":[{"name":"Department of Veterinary Biomedical Sciences and Toxicology Centre, Western College of Veterinary Medicine, University of Saskatchewan, Saskatoon, SK S7N 5B4, Canada"},{"name":"Department of Integrative Biology and Center for Integrative Toxicology, Michigan State University, East Lansing, MI 48824, USA"},{"name":"Department of Environmental Sciences, Baylor University, Waco, TX 76706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2772-6632","authenticated-orcid":false,"given":"Mohamed","family":"El Yazidi","sequence":"additional","affiliation":[{"name":"Engineering Laboratory of Organometallic, Molecular and Environment, Faculty of Sciences Dhar EL Mahraz, Sidi Mohamed Ben Abdellah University, Atlas, P.O. 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