{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T03:43:40Z","timestamp":1784691820256,"version":"3.55.0"},"reference-count":34,"publisher":"SAGE Publications","license":[{"start":{"date-parts":[[2022,1,1]],"date-time":"2022-01-01T00:00:00Z","timestamp":1640995200000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"content-domain":{"domain":["journals.sagepub.com"],"crossmark-restriction":true},"short-container-title":["Bioinform Biol Insights"],"published-print":{"date-parts":[[2022,1]]},"abstract":"<jats:p>The emergence of a novel coronavirus that later on rendered a global pandemic, caused desperation within the communities and drove increased interest in exploring medicinal plant\u2013based therapeutics to treat and prevent severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus infections. Many medicinal plants have been reported to have antiviral, anti-inflammatory, and immunomodulatory effects that hinder, cure, or ease the symptoms of COVID-19 infection. This exploratory study seeks to dock the active components of Cannabis sativa, a natural plant with several pharmacological and biological properties, with the angiotensin-converting enzyme II (ACE2) receptor. A total of 3 C. sativa active components have been found to bind to the ACE2 protein active site and could inhibit spike binding, although they do not compete directly with the receptor-binding domain (RBD) of SARS-CoV-2. 6-Prenylapigenin, cannabivarin (CBN-C3), and \u03948-tetrahydrocannabinolic acid-A (\u03948-THCA) have a greater affinity (\u22128.3, \u22128.3, and \u22128.0\u2009kcal\/mol, respectively) and satisfactory interaction with ACE2 than its inhibitor MLN-4760 (\u22127.1\u2009kcal\/mol). These potential drugs with higher affinity for the ACE2 receptor and adequate absorption, distribution, metabolism, excretion, and toxicity (ADMET) values are candidates for treating or preventing SARS-CoV-2 infections. In vitro and in vivo investigations are needed to evaluate further the efficacy and toxicity of these hit compounds.<\/jats:p>","DOI":"10.1177\/11779322221145380","type":"journal-article","created":{"date-parts":[[2022,12,23]],"date-time":"2022-12-23T01:54:00Z","timestamp":1671760440000},"update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":10,"title":["Molecular Modeling Targeting the ACE2 Receptor with\n                    <i>Cannabis sativa<\/i>\n                    \u2019s Active Ingredients for Antiviral Drug Discovery against SARS-CoV-2 Infections"],"prefix":"10.1177","volume":"16","author":[{"given":"Zainab","family":"El Ouafi","sequence":"first","affiliation":[{"name":"Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wajih","family":"Rhalem","sequence":"additional","affiliation":[{"name":"Electronic Systems, Sensors and Nanobiotechnologies (E2SN), \u00c9cole Nationale Sup\u00e9rieure des Arts et M\u00e9tiers (ENSAM), Mohammed V University, Rabat, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nihal","family":"Habib","sequence":"additional","affiliation":[{"name":"Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdellah","family":"Idrissi Azami","sequence":"additional","affiliation":[{"name":"Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sofia","family":"Sehli","sequence":"additional","affiliation":[{"name":"Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Najib","family":"Al Idrissi","sequence":"additional","affiliation":[{"name":"Department of Surgery, School of Medicine, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fadil","family":"Bakkali","sequence":"additional","affiliation":[{"name":"Toxicology Laboratory, School of Medicine, Mohammed VI University of Health Sciences (UM6SS) Casablanca, Casablanca, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rfaki","family":"Abderrazak","sequence":"additional","affiliation":[{"name":"National Center for Scientific and Technical Research (CNRST), Rabat, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Merzouki","sequence":"additional","affiliation":[{"name":"Bioengineering Laboratory, Faculty of Science and Technologies, University of Sultan Moulay Slimane, Beni Mellal, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Imane","family":"Allali","sequence":"additional","affiliation":[{"name":"Laboratory of Human Pathologies Biology, Department of Biology, Faculty of Sciences, and Genomic Center of Human Pathologies, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saa\u00efd","family":"Amzazi","sequence":"additional","affiliation":[{"name":"Laboratory of Human Pathologies Biology, Department of Biology, Faculty of Sciences, and Genomic Center of Human Pathologies, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chakib","family":"Nejjari","sequence":"additional","affiliation":[{"name":"Department of Epidemiology and Biostatistics, International School of Public Health, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco"},{"name":"Department of Epidemiology and Public Health, Faculty of Medicine, University Sidi Mohammed Ben Abdellah, Fes, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hassan","family":"Ghazal","sequence":"additional","affiliation":[{"name":"Laboratory of Genomics and Bioinformatics, School of Pharmacy, Mohammed VI University of Health Sciences Casablanca, Casablanca, Morocco"},{"name":"Electronic Systems, Sensors and Nanobiotechnologies (E2SN), \u00c9cole Nationale Sup\u00e9rieure des Arts et M\u00e9tiers (ENSAM), Mohammed V University, Rabat, Morocco"},{"name":"National Center for Scientific and Technical Research (CNRST), Rabat, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"179","published-online":{"date-parts":[[2022,12,22]]},"reference":[{"key":"bibr1-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1080\/03639045.2020.1788070"},{"key":"bibr2-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1038\/nature02145"},{"key":"bibr3-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-004-4240-7"},{"key":"bibr4-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1016\/j.tem.2004.03.001"},{"key":"bibr5-11779322221145380","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.12159945.v1"},{"key":"bibr6-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1023\/B:EUPH.0000040473.23941.76"},{"key":"bibr7-11779322221145380","first-page":"79","volume":"57","author":"Stambouli H","year":"2005","journal-title":"Bull Narc"},{"key":"bibr8-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1093\/acprof:oso\/9780199662685.003.0001"},{"key":"bibr9-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1016\/j.lfs.2005.09.011"},{"key":"bibr10-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1021\/np50008a001"},{"key":"bibr11-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1101\/2020.10.30.362749"},{"key":"bibr12-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M311191200"},{"key":"bibr13-11779322221145380","unstructured":"Schr\u00f6dinger L. The PyMOL molecular graphics system. Version 1.3r1."},{"key":"bibr14-11779322221145380","volume-title":"BIOVIA discovery studio visualizer","author":"DSV"},{"key":"bibr15-11779322221145380","doi-asserted-by":"crossref","unstructured":"Daina A, Michielin O, Zoete V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep. 2017;7:42717. https:\/\/www.nature.com\/articles\/srep42717. Accessed August 23, 2022.","DOI":"10.1038\/srep42717"},{"key":"bibr16-11779322221145380","doi-asserted-by":"crossref","unstructured":"Pires DEV, Blundell TL, Ascher DB. pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem. 2015;58:4066-4072. https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jmedchem.5b00104. Accessed August 23, 2022.","DOI":"10.1021\/acs.jmedchem.5b00104"},{"key":"bibr17-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"bibr18-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-2269-7_19"},{"key":"bibr19-11779322221145380","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26061775"},{"key":"bibr20-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1002\/ptr.6893"},{"key":"bibr21-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.02.052"},{"key":"bibr22-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2020.12.020"},{"key":"bibr23-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2012.10.041"},{"key":"bibr24-11779322221145380","doi-asserted-by":"publisher","DOI":"10.18433\/j30k63"},{"key":"bibr25-11779322221145380","unstructured":"Horde GW, Gupta V. Drug clearance. In: Statpearls. Statpearls Publishing; 2022. http:\/\/www.ncbi.nlm.nih.gov\/books\/NBK557758\/. Accessed August 23. 2022."},{"key":"bibr26-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytochem.2008.07.010"},{"key":"bibr27-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1055\/s-0031-1280023"},{"key":"bibr28-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1016\/s0040-4039(01)87494-3"},{"key":"bibr29-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1038\/232579a0"},{"key":"bibr30-11779322221145380","unstructured":"Definition of delta-8-tetrahydrocannabinol-NCI, drug dictionary-NCI. https:\/\/www.cancer.gov\/publications\/dictionaries\/cancer-drug\/def\/delta-8-tetrahydrocannabinol. Published February 2, 2011. Accessed August 23, 2022."},{"key":"bibr31-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1136\/postgradmedj-2020-137935"},{"key":"bibr32-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jnatprod.1c00946"},{"key":"bibr33-11779322221145380","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA08228G"},{"key":"bibr34-11779322221145380","doi-asserted-by":"publisher","DOI":"10.18632\/aging.202225"}],"container-title":["Bioinformatics and Biology Insights"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/11779322221145380","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/full-xml\/10.1177\/11779322221145380","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.sagepub.com\/doi\/pdf\/10.1177\/11779322221145380","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,28]],"date-time":"2026-04-28T12:55:35Z","timestamp":1777380935000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.sagepub.com\/doi\/10.1177\/11779322221145380"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,1]]},"references-count":34,"alternative-id":["10.1177\/11779322221145380"],"URL":"https:\/\/doi.org\/10.1177\/11779322221145380","relation":{},"ISSN":["1177-9322","1177-9322"],"issn-type":[{"value":"1177-9322","type":"print"},{"value":"1177-9322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,1]]},"article-number":"11779322221145380"}}