{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T16:48:27Z","timestamp":1783529307034,"version":"3.55.0"},"reference-count":51,"publisher":"Wiley","license":[{"start":{"date-parts":[[2024,2,22]],"date-time":"2024-02-22T00:00:00Z","timestamp":1708560000000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Oxidative Medicine and Cellular Longevity"],"published-print":{"date-parts":[[2024,2,22]]},"abstract":"<jats:p>Background. Neurological disorders like Alzheimer\u2019s disease (AD) and Parkinson\u2019s disease (PD) manifest through gradually deteriorating cognitive functions. An encouraging strategy for addressing these disorders involves the inhibition of precursor-cleaving enzyme 1 (BACE1). Objectives. In the current research, a virtual screening technique was employed to identify potential BACE1 inhibitors among selected herbal isolates. Methods. This study evaluated 79 flavonoids, anthraquinones (AQs), and cinnamic acid derivatives for their potential blood\u2013brain barrier (BBB) permeability. Using the AutoDock 4.0 tool, molecular docking analysis was conducted to determine the binding affinity of BBB permeable compounds to the BACE1 active site. Molecular dynamics (MD) simulations were performed to assess the stability of the docked poses of the most potent inhibitors. The interactions between the most effective plant-based inhibitors and the residues within the BACE1 catalytic site were examined before and after MD simulations. Results. Ponciretin, danthron, chrysophanol, and N-p-coumaroyltyramine were among the highest-ranking BACE1 inhibitors, with inhibition constant values calculated in the nanomolar range. Furthermore, during 10\u2009ns simulations, the docked poses of these ligands were observed to be stable. Conclusion. The findings propose that ponciretin, danthron, chrysophanol, and N-p-coumaroyltyramine might serve as potential choices for the treatment of AD and PD, laying the groundwork for the creation of innovative BACE1 inhibitors.<\/jats:p>","DOI":"10.1155\/2024\/6654606","type":"journal-article","created":{"date-parts":[[2024,2,22]],"date-time":"2024-02-22T19:35:10Z","timestamp":1708630510000},"page":"1-13","source":"Crossref","is-referenced-by-count":13,"title":["BACE1 Inhibition Utilizing Organic Compounds Holds Promise as a Potential Treatment for Alzheimer\u2019s and Parkinson\u2019s Diseases"],"prefix":"10.1155","volume":"2024","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7588-3552","authenticated-orcid":true,"given":"Razieh","family":"Amini","sequence":"first","affiliation":[{"name":"Research Center for Molecular Medicine, Hamadan University of Medical Sciences, Hamadan, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9120-8952","authenticated-orcid":true,"given":"Shadi","family":"Moradi","sequence":"additional","affiliation":[{"name":"Department of Medical Immunology, School of Medicine, Hamadan University of Medical Science, Hamadan, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1326-1288","authenticated-orcid":true,"given":"Rezvan","family":"Najafi","sequence":"additional","affiliation":[{"name":"Research Center for Molecular Medicine, Hamadan University of Medical Sciences, Hamadan, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6253-5850","authenticated-orcid":true,"given":"Mehrdokht","family":"Mazdeh","sequence":"additional","affiliation":[{"name":"Hearing Disorders Research Cerner, Hamadan University of Medical Sciences, Hamadan, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6546-8785","authenticated-orcid":true,"given":"Amir","family":"Taherkhani","sequence":"additional","affiliation":[{"name":"Research Center for Molecular Medicine, Hamadan University of Medical Sciences, Hamadan, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","reference":[{"key":"1","doi-asserted-by":"publisher","DOI":"10.1038\/s41582-019-0244-7"},{"key":"2","doi-asserted-by":"publisher","DOI":"10.3390\/ijms19102937"},{"key":"3","doi-asserted-by":"publisher","DOI":"10.1186\/s13195-020-00601-w"},{"key":"4","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopsych.2020.02.001"},{"key":"5","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2018.00178"},{"key":"6","doi-asserted-by":"publisher","DOI":"10.1155\/2015\/973298"},{"key":"7","doi-asserted-by":"publisher","DOI":"10.3390\/md17110609"},{"key":"8","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25214926"},{"key":"9","doi-asserted-by":"publisher","DOI":"10.1016\/j.jff.2020.104203"},{"key":"10","doi-asserted-by":"publisher","DOI":"10.1016\/j.neurobiolaging.2019.07.003"},{"key":"11","doi-asserted-by":"publisher","DOI":"10.1016\/j.foodchem.2020.127045"},{"key":"12","doi-asserted-by":"publisher","DOI":"10.2174\/1570180817999200831094703"},{"key":"13","doi-asserted-by":"publisher","DOI":"10.4149\/av_2021_308"},{"key":"14","doi-asserted-by":"publisher","DOI":"10.3390\/ph14010033"},{"key":"15","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2016.06.037"},{"key":"16","doi-asserted-by":"publisher","DOI":"10.3390\/nu9020163"},{"key":"17","doi-asserted-by":"publisher","DOI":"10.1186\/s12937-016-0217-2"},{"key":"18","doi-asserted-by":"publisher","DOI":"10.1126\/science.adg6264"},{"key":"19","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"20","doi-asserted-by":"publisher","DOI":"10.1155\/2022\/9130700"},{"key":"21","doi-asserted-by":"publisher","DOI":"10.34172\/ajcmi.2021.27"},{"key":"22","doi-asserted-by":"publisher","DOI":"10.1128\/MCB.02185-07"},{"key":"23","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkw1000"},{"key":"24","doi-asserted-by":"publisher","DOI":"10.1002\/elps.200900140"},{"key":"25","doi-asserted-by":"publisher","DOI":"10.3389\/fncom.2018.00034"},{"key":"26","doi-asserted-by":"publisher","DOI":"10.22127\/RJP.2021.288366.1705"},{"key":"27","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1037"},{"key":"28","doi-asserted-by":"publisher","DOI":"10.1055\/s-0043-104775"},{"key":"29","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1775122"},{"key":"30","doi-asserted-by":"publisher","DOI":"10.2174\/1570180811666140717190217"},{"key":"31","doi-asserted-by":"publisher","DOI":"10.1002\/jcb.26904"},{"key":"32","doi-asserted-by":"publisher","DOI":"10.1515\/jbcpp-2020-0036"},{"key":"33","doi-asserted-by":"publisher","DOI":"10.1136\/jnnp.2007.131045"},{"key":"34","doi-asserted-by":"publisher","DOI":"10.1016\/S1474-4422(12)70152-7"},{"key":"35","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2019.1680440"},{"key":"36","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2022.874615"},{"key":"37","doi-asserted-by":"publisher","DOI":"10.1039\/C9RA01838G"},{"key":"38","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2016.05.044"},{"key":"39","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25184064"},{"key":"40","doi-asserted-by":"publisher","DOI":"10.1016\/j.fct.2012.03.052"},{"key":"41","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuint.2013.08.008"},{"key":"42","doi-asserted-by":"publisher","DOI":"10.1080\/1028415X.2016.1238026"},{"key":"43","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2008.01.017"},{"key":"44","doi-asserted-by":"publisher","DOI":"10.1007\/s11064-012-0792-3"},{"key":"45","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.27.723"},{"key":"46","doi-asserted-by":"publisher","DOI":"10.1093\/ijnp\/pyy090"},{"key":"47","doi-asserted-by":"publisher","DOI":"10.1093\/jpp\/rgab148"},{"key":"48","doi-asserted-by":"publisher","DOI":"10.2174\/1570180817666191224094049"},{"issue":"4","key":"49","first-page":"301","article-title":"Serotonin derivatives as inhibitors of \u03b2-secretase (BACE 1)","volume":"66","author":"T. Takahashi","year":"2011","journal-title":"Die Pharmazie"},{"key":"50","doi-asserted-by":"publisher","DOI":"10.1248\/cpb.c17-00416"},{"key":"51","doi-asserted-by":"publisher","DOI":"10.1080\/14756366.2016.1256883"}],"container-title":["Oxidative Medicine and Cellular Longevity"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/downloads.hindawi.com\/journals\/omcl\/2024\/6654606.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/downloads.hindawi.com\/journals\/omcl\/2024\/6654606.xml","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/downloads.hindawi.com\/journals\/omcl\/2024\/6654606.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,22]],"date-time":"2024-02-22T19:35:15Z","timestamp":1708630515000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.hindawi.com\/journals\/omcl\/2024\/6654606\/"}},"subtitle":[],"editor":[{"given":"Sandra","family":"Moreno","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"editor"}]}],"short-title":[],"issued":{"date-parts":[[2024,2,22]]},"references-count":51,"alternative-id":["6654606","6654606"],"URL":"https:\/\/doi.org\/10.1155\/2024\/6654606","relation":{},"ISSN":["1942-0994","1942-0900"],"issn-type":[{"value":"1942-0994","type":"electronic"},{"value":"1942-0900","type":"print"}],"subject":[],"published":{"date-parts":[[2024,2,22]]}}}