{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T18:00:09Z","timestamp":1791223209247,"version":"4.1.0"},"reference-count":66,"publisher":"Informa UK Limited","issue":"19","content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2022,11,26]]},"DOI":"10.1080\/07391102.2021.1918256","type":"journal-article","created":{"date-parts":[[2021,5,2]],"date-time":"2021-05-02T00:55:54Z","timestamp":1619916954000},"page":"8866-8893","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":51,"title":["In a search for potential drug candidates for combating COVID-19: computational study revealed salvianolic acid B as a potential therapeutic targeting 3CLpro and spike proteins"],"prefix":"10.1080","volume":"40","author":[{"given":"Ayman Abo","family":"Elmaaty","sequence":"first","affiliation":[{"name":"Department of Medicinal Chemistry, Faculty of Pharmacy, Port Said University","place":["Port Said, Egypt"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khaled M.","family":"Darwish","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, Faculty of Pharmacy, Suez Canal University","place":["Ismailia, Egypt"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Khattab","sequence":"additional","affiliation":[{"name":"Department of Chemistry of Natural and Microbial Products, Division of Pharmaceutical and Drug Industries, National Research Centre","place":["Cairo, Egypt"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3799-0581","authenticated-orcid":false,"given":"Sameh S.","family":"Elhady","sequence":"additional","affiliation":[{"name":"Department of Natural Products, Faculty of Pharmacy, King Abdulaziz University","place":["Jeddah, Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed","family":"Salah","sequence":"additional","affiliation":[{"name":"Department of Microbiology and Immunology, Faculty of Pharmacy, Port Said University","place":["Port Said, Egypt"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed I. A.","family":"Hamed","sequence":"additional","affiliation":[{"name":"Department of Organic and Medicinal Chemistry, Faculty of Pharmacy, Fayoum University","place":["Fayoum, Egypt"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed A.","family":"Al\u2010Karmalawy","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Medicinal Chemistry, Faculty of Pharmacy, Horus University-Egypt","place":["New Damietta, Egypt"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Moustafa M.","family":"Saleh","sequence":"additional","affiliation":[{"name":"Department of Microbiology and Immunology, Faculty of Pharmacy, Port Said University","place":["Port Said, Egypt"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"301","published-online":{"date-parts":[[2021,4,30]]},"reference":[{"key":"e_1_3_3_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep34984"},{"key":"e_1_3_3_3_1","doi-asserted-by":"publisher","DOI":"10.4149\/BLL_2020_115"},{"key":"e_1_3_3_4_1","doi-asserted-by":"publisher","DOI":"10.34172\/PS.2021.3"},{"key":"e_1_3_3_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2020.105510"},{"key":"e_1_3_3_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/d0nj028d"},{"key":"e_1_3_3_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2020.e05641"},{"key":"e_1_3_3_8_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12967-020-02435-4"},{"key":"e_1_3_3_9_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464304"},{"key":"e_1_3_3_10_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_3_3_11_1","doi-asserted-by":"publisher","DOI":"10.3390\/v4061011"},{"key":"e_1_3_3_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp302103t"},{"key":"e_1_3_3_13_1","first-page":"54","volume-title":"Herbal antivirals natural remedies for emerging and resistant viral infections","author":"Buhner S.","year":"2013","unstructured":"Buhner, S. (2013). Herbal antivirals natural remedies for emerging and resistant viral infections (pp. 54\u201358). Storey Publishing."},{"key":"e_1_3_3_14_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-0716-0282-9_16"},{"key":"e_1_3_3_15_1","unstructured":"Chemical Computing Group Inc. (2016). Molecular operating environment (MOE). https:\/\/scholar.google.com\/scholar?cluster=7142026959131975597&hl=en&as_sdt=2005&sciodt=0 5."},{"key":"e_1_3_3_16_1","doi-asserted-by":"publisher","DOI":"10.1213\/xaa.0000000000001218"},{"key":"e_1_3_3_17_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1847687"},{"key":"e_1_3_3_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"e_1_3_3_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"e_1_3_3_20_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-62703-658-0_11"},{"key":"e_1_3_3_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2008.11.010"},{"key":"e_1_3_3_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2019.02.031"},{"key":"e_1_3_3_23_1","volume-title":"The PyMOL molecular graphics system, version 2.3","author":"DeLano W. L.","year":"2020","unstructured":"DeLano, W. L. (2020). The PyMOL molecular graphics system, version 2.3. Schr\u00f6dinger LLC."},{"key":"e_1_3_3_24_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1718910115"},{"key":"e_1_3_3_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsptsci.0c00144"},{"key":"e_1_3_3_26_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA10674G"},{"key":"e_1_3_3_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tim.2016.09.001"},{"key":"e_1_3_3_28_1","volume-title":"Gaussian 09 C.01","author":"Frisch M. J.","year":"2010","unstructured":"Frisch, M. J. (2010). Gaussian 09 C.01. Gaussian, Inc."},{"key":"e_1_3_3_29_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0NJ04088F"},{"key":"e_1_3_3_30_1","first-page":"611","article-title":"Dynamic attractor for the Berendsen thermostat an the slow dynamics of biomacromolecules","volume":"47","author":"Golo V. L.","year":"2002","unstructured":"Golo, V. L., & Sha\u01d0tan, K. V. (2002). Dynamic attractor for the Berendsen thermostat an the slow dynamics of biomacromolecules. Biofizika, 47, 611\u2013617.","journal-title":"Biofizika"},{"key":"e_1_3_3_31_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules20010"},{"key":"e_1_3_3_32_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1822208"},{"key":"e_1_3_3_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)<AID-JCC4\u2009>\u20093.0.CO;2-H"},{"key":"e_1_3_3_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"e_1_3_3_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz01780a"},{"key":"e_1_3_3_36_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"e_1_3_3_37_1","doi-asserted-by":"publisher","DOI":"10.18632\/oncotarget.11385"},{"key":"e_1_3_3_38_1","doi-asserted-by":"publisher","DOI":"10.1038\/347631a0"},{"key":"e_1_3_3_39_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.628398"},{"key":"e_1_3_3_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2017.04.056"},{"key":"e_1_3_3_41_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci500020m"},{"key":"e_1_3_3_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.yjmcc.2020.01.009"},{"key":"e_1_3_3_43_1","doi-asserted-by":"publisher","DOI":"10.1110\/ps.051681605"},{"key":"e_1_3_3_44_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-0005-2"},{"key":"e_1_3_3_45_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2019.00097"},{"key":"e_1_3_3_46_1","first-page":"845","article-title":"The performance of current methods in ligand-protein docking","volume":"83","author":"McConkey B. J.","year":"2002","unstructured":"McConkey, B. J., Sobolev, V., & Edelman, M. (2002). The performance of current methods in ligand-protein docking. Current Science, 83, 845\u2013856.","journal-title":"Current Science"},{"key":"e_1_3_3_47_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.virusres.2007.09.008"},{"key":"e_1_3_3_48_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.06.003"},{"key":"e_1_3_3_49_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-19075-2"},{"key":"e_1_3_3_50_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9FO01246J"},{"key":"e_1_3_3_51_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b11734"},{"key":"e_1_3_3_52_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.sajb.2021.02.007"},{"key":"e_1_3_3_53_1","doi-asserted-by":"publisher","DOI":"10.1155\/2012\/173521"},{"key":"e_1_3_3_54_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijsu.2020.02.034"},{"key":"e_1_3_3_55_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10930-014-9561-2"},{"key":"e_1_3_3_56_1","doi-asserted-by":"publisher","DOI":"10.3892\/etm.2020.9020"},{"key":"e_1_3_3_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0356131"},{"key":"e_1_3_3_58_1","doi-asserted-by":"publisher","DOI":"10.12659\/MSM.908936"},{"key":"e_1_3_3_59_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2017.04.091"},{"key":"e_1_3_3_60_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2020.02.008"},{"key":"e_1_3_3_61_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2020.106012"},{"key":"e_1_3_3_62_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0NJ03611K"},{"key":"e_1_3_3_63_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.clim.2020"},{"key":"e_1_3_3_64_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2020.172916"},{"key":"e_1_3_3_65_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41594-020-0480-y"},{"key":"e_1_3_3_66_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8RA02418A"},{"key":"e_1_3_3_67_1","doi-asserted-by":"publisher","DOI":"10.1056\/nejmoa2001017"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2021.1918256","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,12]],"date-time":"2026-02-12T16:26:49Z","timestamp":1770913609000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2021.1918256"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,4,30]]},"references-count":66,"journal-issue":{"issue":"19","published-print":{"date-parts":[[2022,11,26]]}},"alternative-id":["10.1080\/07391102.2021.1918256"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2021.1918256","relation":{},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,4,30]]},"assertion":[{"value":"The publishing and review policy for this title is described in its Aims & Scope.","order":1,"name":"peerreview_statement","label":"Peer Review Statement"},{"value":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","URL":"http:\/\/www.tandfonline.com\/action\/journalInformation?show=aimsScope&journalCode=tbsd20","order":2,"name":"aims_and_scope_url","label":"Aim & Scope"},{"value":"2021-01-09","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-04-11","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-04-30","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}