{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T19:58:44Z","timestamp":1793563124274,"version":"4.5.0"},"reference-count":88,"publisher":"Informa UK Limited","issue":"19","funder":[{"name":"King Saud University Researchers Supporting Project","award":["RSP2023R132"],"award-info":[{"award-number":["RSP2023R132"]}],"id":[{"id":"https:\/\/ror.org\/02f81g417","id-type":"ROR","asserted-by":"crossref"}]},{"name":"King Saud University, Saudi Arabia","id":[{"id":"https:\/\/ror.org\/02f81g417","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":["www.tandfonline.com"],"crossmark-restriction":true},"short-container-title":["Journal of Biomolecular Structure and Dynamics"],"published-print":{"date-parts":[[2024,12,2]]},"DOI":"10.1080\/07391102.2023.2254841","type":"journal-article","created":{"date-parts":[[2023,9,5]],"date-time":"2023-09-05T05:40:15Z","timestamp":1693892415000},"page":"10022-10043","update-policy":"https:\/\/doi.org\/10.1080\/tandf_crossmark_01","source":"Crossref","is-referenced-by-count":10,"title":["Insight into novel inhibitors from\n                    <i>Sterculia urens<\/i>\n                    against Cholera via pharmacoinformatics and molecular dynamics simulation approaches"],"prefix":"10.1080","volume":"42","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5289-7612","authenticated-orcid":false,"given":"M. Oliur","family":"Rahman","sequence":"first","affiliation":[{"name":"Department of Botany, Faculty of Biological Sciences, University of Dhaka, Dhaka, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sheikh Sunzid","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Department of Botany, Faculty of Biological Sciences, University of Dhaka, Dhaka, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali S.","family":"Alqahtani","sequence":"additional","affiliation":[{"name":"Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"U\u011fur","family":"Cakilcio\u011flu","sequence":"additional","affiliation":[{"name":"Department of Botany, Pertek Sakine Gen\u00e7 Vocational School, Munzur University, Tunceli, Pertek, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad Ahsanul","family":"Akbar","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, School of Pharmacy, Marshall University, Huntington, WV, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"301","published-online":{"date-parts":[[2023,9,5]]},"reference":[{"key":"e_1_3_4_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/antibiotics11091155"},{"key":"e_1_3_4_3_1","doi-asserted-by":"publisher","DOI":"10.1128\/IAI.00409-09"},{"key":"e_1_3_4_4_1","doi-asserted-by":"publisher","DOI":"10.1136\/adc.2010.208843"},{"key":"e_1_3_4_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.imu.2022.100880"},{"key":"e_1_3_4_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phyplu.2021.100129"},{"key":"e_1_3_4_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.toxrep.2022.12.007"},{"issue":"4","key":"e_1_3_4_8_1","first-page":"744","article-title":"Firmiana simplex: A potential source of antimicrobials","volume":"36","author":"Ajaib M.","year":"2014","unstructured":"Ajaib, M., Wahla, S. Q., Khan, K. M., Perveen, S., & Shah, S. (2014). Firmiana simplex: A potential source of antimicrobials. Journal of the Chemical Society of Pakistan. 36(4), 744\u2013753.","journal-title":"Journal of the Chemical Society of Pakistan"},{"key":"e_1_3_4_9_1","doi-asserted-by":"publisher","DOI":"10.1155\/2013\/808460"},{"key":"e_1_3_4_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2021.153626"},{"key":"e_1_3_4_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/ptr.6519"},{"key":"e_1_3_4_12_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky318"},{"key":"e_1_3_4_13_1","first-page":"1","article-title":"Desmond\/GPU Performance as of November 2014","volume":"2014","author":"Bergdorf M.","year":"2014","unstructured":"Bergdorf, M., Kim, E. T., Rendleman, C. A., & Shaw, D. E. (2014). Desmond\/GPU Performance as of November 2014. DE Shaw Research Technical Report, 2014, 1\u201313.","journal-title":"DE Shaw Research Technical Report,"},{"key":"e_1_3_4_14_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"e_1_3_4_15_1","doi-asserted-by":"publisher","DOI":"10.1590\/S0102-695X2013005000018"},{"key":"e_1_3_4_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.vaccine.2019.12.003"},{"key":"e_1_3_4_17_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10811-012-9864-7"},{"key":"e_1_3_4_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/s42003-019-0686-x"},{"key":"e_1_3_4_19_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"e_1_3_4_20_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkz382"},{"key":"e_1_3_4_21_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-2269-7_19"},{"key":"e_1_3_4_22_1","doi-asserted-by":"publisher","DOI":"10.1136\/adc.61.5.502"},{"key":"e_1_3_4_23_1","first-page":"1301","article-title":"GC-MS analysis for the determination of chemical constituents and pharmacological activities of Gum Karaya (Sterculia urens Roxb.,) essential oil","volume":"8","author":"Darapureddy C.","year":"2021","unstructured":"Darapureddy, C., Prasad, K. R. S., & Ch, P. R. (2021). GC-MS analysis for the determination of chemical constituents and pharmacological activities of Gum Karaya (Sterculia urens Roxb.,) essential oil. NVEO-Natural Volatiles & Essential Oils Journal, 8, 1301\u20131311.","journal-title":"NVEO-Natural Volatiles & Essential Oils Journal,"},{"key":"e_1_3_4_24_1","doi-asserted-by":"publisher","DOI":"10.3390\/biomedicines9121796"},{"key":"e_1_3_4_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2021.114588"},{"key":"e_1_3_4_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.indcrop.2018.12.065"},{"key":"e_1_3_4_27_1","unstructured":"Discovery Studio Visualizer. (2016). 20.1.0.19295 Edition; Dassault Syst\u00e8mes Biovia Corp: Dassault Syst\u00e8mes."},{"key":"e_1_3_4_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/9781119718017.ch3"},{"key":"e_1_3_4_29_1","doi-asserted-by":"publisher","DOI":"10.2165\/00003088-199529020-00003"},{"key":"e_1_3_4_30_1","doi-asserted-by":"publisher","DOI":"10.3390\/plants10102068"},{"key":"e_1_3_4_31_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540070419"},{"key":"e_1_3_4_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2021.108046"},{"key":"e_1_3_4_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/elps.1150181505"},{"key":"e_1_3_4_34_1","doi-asserted-by":"publisher","DOI":"10.1155\/2021\/8853056"},{"key":"e_1_3_4_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/0002-9149(88)90947-2"},{"key":"e_1_3_4_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6%3C490::AID-JCC1%3E3.0.CO;2-P"},{"key":"e_1_3_4_37_1","doi-asserted-by":"publisher","DOI":"10.9734\/ajbgmb\/2020\/v6i430158"},{"key":"e_1_3_4_38_1","doi-asserted-by":"publisher","DOI":"10.2147\/AABC.S70333"},{"key":"e_1_3_4_39_1","doi-asserted-by":"publisher","DOI":"10.1111\/apm.13098"},{"key":"e_1_3_4_40_1","doi-asserted-by":"publisher","DOI":"10.1002\/ptr.6252"},{"key":"e_1_3_4_41_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkz424"},{"issue":"3","key":"e_1_3_4_42_1","first-page":"61","article-title":"Important gum yielding species Anogeissus latifolia (Roxb.) Bedd., Boswellia serrata Roxb. and Sterculia urens Roxb.: Ethnobotany, population density and management","volume":"4","author":"Kala C. P.","year":"2016","unstructured":"Kala, C. P. (2016). Important gum yielding species Anogeissus latifolia (Roxb.) Bedd., Boswellia serrata Roxb. and Sterculia urens Roxb.: Ethnobotany, population density and management. Applied Ecology and Environmental Sciences, 4(3), 61\u201365.","journal-title":"Applied Ecology and Environmental Sciences,"},{"key":"e_1_3_4_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.hermed.2020.100396"},{"key":"e_1_3_4_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2011.07.006"},{"key":"e_1_3_4_45_1","doi-asserted-by":"publisher","DOI":"10.1080\/17460441.2020.1798926"},{"key":"e_1_3_4_46_1","doi-asserted-by":"publisher","DOI":"10.3329\/bjpt.v26i1.41926"},{"key":"e_1_3_4_47_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.imu.2020.100392"},{"key":"e_1_3_4_48_1","doi-asserted-by":"publisher","DOI":"10.3390\/biomedicines9091197"},{"key":"e_1_3_4_49_1","doi-asserted-by":"publisher","DOI":"10.20517\/2394-4722.2020.92"},{"key":"e_1_3_4_50_1","doi-asserted-by":"publisher","DOI":"10.4236\/pp.2013.43A003"},{"key":"e_1_3_4_51_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2004.11.007"},{"key":"e_1_3_4_52_1","doi-asserted-by":"publisher","DOI":"10.1080\/14787210.2022.2098114"},{"key":"e_1_3_4_53_1","doi-asserted-by":"publisher","DOI":"10.1200\/JCO.1997.15.12.3488"},{"key":"e_1_3_4_54_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12010-021-03791-7"},{"key":"e_1_3_4_55_1","doi-asserted-by":"publisher","DOI":"10.1002\/0471250953.bi0814s24"},{"issue":"3","key":"e_1_3_4_56_1","first-page":"400","article-title":"Phytochemical evaluation, GC-MS analysis of bioactive compounds and antibacterial activity studies from Justicia gendarussa Burm. F. leaf","volume":"9","author":"Murugesan S.","year":"2017","unstructured":"Murugesan, S. (2017). Phytochemical evaluation, GC-MS analysis of bioactive compounds and antibacterial activity studies from Justicia gendarussa Burm. F. leaf. International Journal of Pharmacognosy and Phytochemical Research, 9(3), 400\u2013406.","journal-title":"International Journal of Pharmacognosy and Phytochemical Research"},{"key":"e_1_3_4_57_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.actatropica.2005.06.009"},{"key":"e_1_3_4_58_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature10392"},{"issue":"6","key":"e_1_3_4_59_1","first-page":"193","article-title":"GC-MS analysis of biomolecules on the leaves extract of Sterculia urens Roxb","volume":"3","author":"Nanadagopalan V.","year":"2015","unstructured":"Nanadagopalan, V., Gritto, M. J., & Doss, A. (2015). GC-MS analysis of biomolecules on the leaves extract of Sterculia urens Roxb. Journal of Pharmacognosy and Phytochemistry, 3(6), 193\u2013196.","journal-title":"Journal of Pharmacognosy and Phytochemistry,"},{"key":"e_1_3_4_60_1","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"e_1_3_4_61_1","doi-asserted-by":"publisher","DOI":"10.48141\/SBJCHEM.v23.n23.2015.91_revista2015.pdf"},{"key":"e_1_3_4_62_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00198"},{"key":"e_1_3_4_63_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0012029"},{"issue":"4","key":"e_1_3_4_64_1","first-page":"S550","article-title":"In silico screening of antibacterial compounds from herbal sources against Vibrio cholerae","volume":"11","author":"Perveen S.","year":"2015","unstructured":"Perveen, S., & Chaudhary, H. S. (2015). In silico screening of antibacterial compounds from herbal sources against Vibrio cholerae. Pharmacognosy Magazine, 11(Suppl 4), S550.","journal-title":"Pharmacognosy Magazine,"},{"key":"e_1_3_4_65_1","doi-asserted-by":"publisher","DOI":"10.1002\/chir.20717"},{"key":"e_1_3_4_66_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b00104"},{"key":"e_1_3_4_67_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2021.104929"},{"key":"e_1_3_4_68_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2022.2122568"},{"key":"e_1_3_4_69_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1574-6976.2002.tb00605.x"},{"key":"e_1_3_4_70_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2015.1136689"},{"key":"e_1_3_4_71_1","doi-asserted-by":"publisher","DOI":"10.1155\/2021\/8814890"},{"key":"e_1_3_4_72_1","doi-asserted-by":"publisher","DOI":"10.1186\/s43094-020-00063-9"},{"key":"e_1_3_4_73_1","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2021.809782"},{"key":"e_1_3_4_74_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpain.2007.09.002"},{"key":"e_1_3_4_75_1","doi-asserted-by":"publisher","DOI":"10.35516\/jjps.v15i3.408"},{"key":"e_1_3_4_76_1","doi-asserted-by":"publisher","DOI":"10.1128\/JB.00187-21"},{"key":"e_1_3_4_77_1","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.2639496"},{"key":"e_1_3_4_78_1","doi-asserted-by":"publisher","DOI":"10.1099\/jmm.0.012336-0"},{"key":"e_1_3_4_79_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"e_1_3_4_80_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm020017n"},{"key":"e_1_3_4_81_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13756-022-01100-3"},{"key":"e_1_3_4_82_1","doi-asserted-by":"publisher","DOI":"10.12691\/ajmo-5-1-3"},{"key":"e_1_3_4_83_1","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.3938466"},{"key":"e_1_3_4_84_1","doi-asserted-by":"publisher","DOI":"10.2147\/DDDT.S56801"},{"key":"e_1_3_4_85_1","doi-asserted-by":"publisher","DOI":"10.1080\/10717544.2017.1346002"},{"key":"e_1_3_4_86_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00284-018-1512-2"},{"key":"e_1_3_4_87_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.01253-21"},{"key":"e_1_3_4_88_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jafc.0c07826"},{"key":"e_1_3_4_89_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00174"}],"container-title":["Journal of Biomolecular Structure and Dynamics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.tandfonline.com\/doi\/pdf\/10.1080\/07391102.2023.2254841","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T05:19:30Z","timestamp":1730438370000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.tandfonline.com\/doi\/full\/10.1080\/07391102.2023.2254841"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,9,5]]},"references-count":88,"journal-issue":{"issue":"19","published-print":{"date-parts":[[2024,12,2]]}},"alternative-id":["10.1080\/07391102.2023.2254841"],"URL":"https:\/\/doi.org\/10.1080\/07391102.2023.2254841","relation":{},"ISSN":["0739-1102","1538-0254"],"issn-type":[{"value":"0739-1102","type":"print"},{"value":"1538-0254","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,9,5]]},"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":"2023-04-20","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-08-28","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-09-05","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}