{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,25]],"date-time":"2026-02-25T02:04:05Z","timestamp":1771985045688,"version":"3.50.1"},"reference-count":30,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2024,3,11]],"date-time":"2024-03-11T00:00:00Z","timestamp":1710115200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp; Biodiversity"],"published-print":{"date-parts":[[2024,4]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    SARS\u2010CoV\u20102 caused pandemic represented a major risk for the worldwide human health, animal health and economy, forcing extraordinary efforts to discover drugs for its prevention and cure. Considering the extensive interest in the pregnane glycosides because of their diverse structures and excellent biological activities, we investigated them as antiviral agents against SARS\u2010COV\u20102. We selected 21\u2005pregnane glycosides previously isolated from the genus\n                    <jats:italic>Caralluma<\/jats:italic>\n                    from Asclepiadaceae family to be tested through virtual screening molecular docking simulations for their potential inhibition of SARS\u2010CoV\u20102 M\n                    <jats:sup>pro<\/jats:sup>\n                    . Almost all target compounds showed a more or equally negative docking energy score relative to the co\u2010crystallized inhibitor X77 (S=\u221212.53\u2005kcal\/mol) with docking score range of (\u221212.55 to \u221219.76\u2005kcal\/mol) and so with a potent predicted binding affinity to the target enzyme. The activity of the most promising candidates was validated by\n                    <jats:italic>in\u2005vitro<\/jats:italic>\n                    testing. Arabincoside\u2005C showed the highest activity (IC\n                    <jats:sub>50<\/jats:sub>\n                    =35.42\u2005\u03bcg\/ml) and the highest selectivity index (SI=9.9) followed by Russelioside\u2005B (IC\n                    <jats:sub>50<\/jats:sub>\n                    =50.80\u2005\u03bcg\/ml), and Arabincoside\u2005B (IC\n                    <jats:sub>50<\/jats:sub>\n                    =53.31\u2005\u03bcg\/ml).\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202301786","type":"journal-article","created":{"date-parts":[[2024,3,11]],"date-time":"2024-03-11T10:10:19Z","timestamp":1710151819000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["<i>In Silico and In Vitro<\/i>\n                    Screening of Some Pregnane Glycosides Isolated from Certain\n                    <i>Caralluma<\/i>\n                    Species as SARS\u2010COV\u20102 Main Protease Inhibitors"],"prefix":"10.1002","volume":"21","author":[{"given":"Essam","family":"Abdel\u2010Sattar","sequence":"first","affiliation":[{"name":"Pharmacognosy Department Faculty of Pharmacy Cairo University  Kasr El-Aini Street 11562 Cairo Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Omnia","family":"Kutkat","sequence":"additional","affiliation":[{"name":"Center of Scientific Excellence for Influenza Viruses  National Research Centre 12622 Giza Egypt"},{"name":"Department of microbiology, Faculty of pharmacy Ahram Canadian University, 6 th of October  Giza 12566 Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3179-3352","authenticated-orcid":false,"given":"Riham A.","family":"El\u2010Shiekh","sequence":"additional","affiliation":[{"name":"Pharmacognosy Department Faculty of Pharmacy Cairo University  Kasr El-Aini Street 11562 Cairo Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohamed K.","family":"El\u2010Ashrey","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Cairo University  Kasr El-Aini Street 11562 Cairo Egypt"},{"name":"Medicinal Chemistry Department Faculty of Pharmacy King Salman International University (KSIU)  46612 South Sinai Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmed M.","family":"El Kerdawy","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Cairo University  Kasr El-Aini Street 11562 Cairo Egypt"},{"name":"School of Pharmacy College of Health and Science University of Lincoln Joseph Banks Laboratories  Green Lane LN6 7DL Lincoln Lincolnshire United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,3,11]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.4103\/0974-8520.100295"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2009.02.009"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytochem.2008.05.017"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.3390\/antibiotics10070811"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.steroids.2023.109198"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10787-023-01159-3"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.steroids.2020.108759"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2018.00990"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbi.2016.03.033"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phytol.2021.10.007"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11427-020-1637-5"},{"key":"e_1_2_8_12_1","unstructured":"in \u2032WHO Official Updates \u2013 Coronavirus disease (COVID-19) pandemic (https:\/\/www.who.int\/emergencies\/diseases\/novel-coronavirus-2019 accessed December 28 2020).\u2032 2020."},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbadis.2020.165878"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb3405"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0277328"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-22668-1"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-023-35161-0"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202300277"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202103908"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.130862"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.3389\/fnut.2023.1185236"},{"key":"e_1_2_8_22_1","author":"El-Shiekh R. 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