{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T15:45:20Z","timestamp":1786981520060,"version":"build-2736575974"},"reference-count":39,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2024,5,4]],"date-time":"2024-05-04T00:00:00Z","timestamp":1714780800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2024,5,4]],"date-time":"2024-05-04T00:00:00Z","timestamp":1714780800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/501100008809","name":"University of Hail","doi-asserted-by":"publisher","award":["RG-23 204"],"award-info":[{"award-number":["RG-23 204"]}],"id":[{"id":"10.13039\/501100008809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"published-print":{"date-parts":[[2025,2]]},"DOI":"10.1007\/s11030-024-10875-z","type":"journal-article","created":{"date-parts":[[2024,5,3]],"date-time":"2024-05-03T22:01:21Z","timestamp":1714773681000},"page":"561-574","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Sinefungin analogs targeting VP39 methyltransferase as potential anti-monkeypox therapeutics: a multi-step computational approach"],"prefix":"10.1007","volume":"29","author":[{"given":"Amr S.","family":"Abouzied","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bader","family":"Huwaimel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saad","family":"Alqarni","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kareem M.","family":"Younes","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rakan E.","family":"Alshammari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdulkarim H.","family":"Alshammari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wadaah F.","family":"Algharbi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Akram M.","family":"Elkashlan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,5,4]]},"reference":[{"key":"10875_CR1","unstructured":"Mpox (Monkeypox) https:\/\/www.who.int\/news-room\/fact-sheets\/detail\/monkeypox Accessed 1 Jan 2024"},{"key":"10875_CR2","doi-asserted-by":"publisher","DOI":"10.3389\/fitd.2022.951380","volume":"3","author":"AB Al-Tammemi","year":"2022","unstructured":"Al-Tammemi AB, Albakri R, Alabsi S (2022) The outbreak of human monkeypox in 2022: a changing epidemiology or an impending aftereffect of smallpox eradication? Front Trop Dis 3:951380","journal-title":"Front Trop Dis"},{"key":"10875_CR3","doi-asserted-by":"publisher","DOI":"10.1002\/jmv.28701","volume":"95","author":"D Aden","year":"2023","unstructured":"Aden D, Zaheer S, Kumar R, Ranga S (2023) Monkeypox (Mpox) outbreak during COVID-19 pandemic\u2014past and the future. J Med Virol 95:e28701","journal-title":"J Med Virol"},{"key":"10875_CR4","doi-asserted-by":"publisher","DOI":"10.1016\/j.jaut.2022.102855","volume":"131","author":"N Kumar","year":"2022","unstructured":"Kumar N, Acharya A, Gendelman HE, Byrareddy SN (2022) The 2022 outbreak and the pathobiology of the monkeypox virus. J Autoimmun 131:102855","journal-title":"J Autoimmun"},{"key":"10875_CR5","doi-asserted-by":"publisher","first-page":"66","DOI":"10.1016\/S0014-5793(01)03144-1","volume":"509","author":"SN Shchelkunov","year":"2001","unstructured":"Shchelkunov SN, Totmenin AV, Babkin IV, Safronov PF, Ryazankina OI, Petrov NA, Gutorov VV, Uvarova EA, Mikheev MV, Sisler JR (2001) Human monkeypox and smallpox viruses: genomic comparison. FEBS Lett 509:66\u201370","journal-title":"FEBS Lett"},{"key":"10875_CR6","doi-asserted-by":"publisher","first-page":"2661","DOI":"10.1099\/vir.0.81215-0","volume":"86","author":"AM Likos","year":"2005","unstructured":"Likos AM, Sammons SA, Olson VA, Frace AM, Li Y, Olsen-Rasmussen M, Davidson W, Galloway R, Khristova ML, Reynolds MG (2005) A tale of two clades: monkeypox viruses. J Gen Virol 86:2661\u20132672","journal-title":"J Gen Virol"},{"key":"10875_CR7","doi-asserted-by":"publisher","first-page":"172","DOI":"10.1006\/viro.2002.1446","volume":"297","author":"SN Shchelkunov","year":"2002","unstructured":"Shchelkunov SN, Totmenin AV, Safronov PF, Mikheev MV, Gutorov VV, Ryazankina OI, Petrov NA, Babkin IV, Uvarova EA, Sandakhchiev LS et al (2002) Analysis of the monkeypox virus genome. Virology 297:172\u2013194. https:\/\/doi.org\/10.1006\/viro.2002.1446","journal-title":"Virology"},{"key":"10875_CR8","doi-asserted-by":"publisher","first-page":"1569","DOI":"10.1038\/s41591-022-01907-y","volume":"28","author":"J Isidro","year":"2022","unstructured":"Isidro J, Borges V, Pinto M, Sobral D, Santos JD, Nunes A, Mix\u00e3o V, Ferreira R, Santos D, Duarte S (2022) Phylogenomic characterization and signs of microevolution in the 2022 multi-country outbreak of monkeypox virus. Nat Med 28:1569\u20131572","journal-title":"Nat Med"},{"key":"10875_CR9","doi-asserted-by":"publisher","first-page":"995","DOI":"10.3390\/v15040995","volume":"15","author":"X Yu","year":"2023","unstructured":"Yu X, Shi H, Cheng G (2023) Mpox virus: its molecular evolution and potential impact on viral epidemiology. Viruses 15:995","journal-title":"Viruses"},{"key":"10875_CR10","doi-asserted-by":"publisher","first-page":"524","DOI":"10.1016\/j.ijbiomac.2021.01.076","volume":"172","author":"DR Tompa","year":"2021","unstructured":"Tompa DR, Immanuel A, Srikanth S, Kadhirvel S (2021) Trends and strategies to combat viral infections: a review on FDA approved antiviral drugs. Int J Biol Macromol 172:524\u2013541","journal-title":"Int J Biol Macromol"},{"key":"10875_CR11","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2023.105663","volume":"216","author":"P Skvara","year":"2023","unstructured":"Skvara P, Chalupska D, Klima M, Kozic J, Silhan J, Boura E (2023) Structural basis for RNA-Cap recognition and methylation by the Mpox methyltransferase VP39. Antiviral Res 216:105663","journal-title":"Antiviral Res"},{"key":"10875_CR12","doi-asserted-by":"publisher","first-page":"80","DOI":"10.3389\/fonc.2014.00080","volume":"4","author":"D Subramaniam","year":"2014","unstructured":"Subramaniam D, Thombre R, Dhar A, Anant S (2014) DNA methyltransferases: a novel target for prevention and therapy. Front Oncol 4:80","journal-title":"Front Oncol"},{"key":"10875_CR13","doi-asserted-by":"publisher","first-page":"2259","DOI":"10.1038\/s41467-023-38019-1","volume":"14","author":"J Silhan","year":"2023","unstructured":"Silhan J, Klima M, Otava T, Skvara P, Chalupska D, Chalupsky K, Kozic J, Nencka R, Boura E (2023) Discovery and structural characterization of monkeypox virus methyltransferase VP39 inhibitors reveal similarities to SARS-CoV-2 Nsp14 methyltransferase. Nat Commun 14:2259. https:\/\/doi.org\/10.1038\/s41467-023-38019-1","journal-title":"Nat Commun"},{"key":"10875_CR14","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2023.105714","volume":"218","author":"M Zgarbov\u00e1","year":"2023","unstructured":"Zgarbov\u00e1 M, Otava T, Silhan J, Nencka R, Weber J, Boura E (2023) Inhibitors of Mpox VP39 2\u2032-O methyltransferase efficiently inhibit the monkeypox virus. Antiviral Res 218:105714. https:\/\/doi.org\/10.1016\/j.antiviral.2023.105714","journal-title":"Antiviral Res"},{"key":"10875_CR15","first-page":"2091","volume":"162","author":"K Hercik","year":"2017","unstructured":"Hercik K, Brynda J, Nencka R, Boura E (2017) Structural basis of Zika virus methyltransferase inhibition by sinefungin. Adv Virol 162:2091\u20132096","journal-title":"Adv Virol"},{"key":"10875_CR16","doi-asserted-by":"publisher","DOI":"10.1101\/2022.09.27.509668","author":"J Silhan","year":"2022","unstructured":"Silhan J, Klima M, Chalupska D, Kozic J, Boura E (2022) The structure of monkeypox virus ribose methyltransferase VP39 in complex with sinefungin provides the foundation for inhibitor design. bioRxiv. https:\/\/doi.org\/10.1101\/2022.09.27.509668","journal-title":"bioRxiv"},{"key":"10875_CR17","doi-asserted-by":"publisher","first-page":"18004","DOI":"10.1021\/ja307060p","volume":"134","author":"W Zheng","year":"2012","unstructured":"Zheng W, Ib\u00e1\u00f1ez G, Wu H, Blum G, Zeng H, Dong A, Li F, Hajian T, Allali-Hassani A, Amaya MF et al (2012) Sinefungin derivatives as inhibitors and structure probes of protein lysine methyltransferase SETD2. J Am Chem Soc 134:18004\u201318014. https:\/\/doi.org\/10.1021\/ja307060p","journal-title":"J Am Chem Soc"},{"key":"10875_CR18","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) The protein data bank. Nucleic Acids Res 28:235\u2013242","journal-title":"Nucleic Acids Res"},{"key":"10875_CR19","doi-asserted-by":"publisher","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"EF Pettersen","year":"2004","unstructured":"Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin TE (2004) UCSF chimzera\u2014a visualization system for exploratory research and analysis. J Comput Chem 25:1605\u20131612","journal-title":"J Comput Chem"},{"key":"10875_CR20","doi-asserted-by":"publisher","first-page":"2","DOI":"10.1186\/s13321-020-00478-9","volume":"13","author":"M Sorokina","year":"2021","unstructured":"Sorokina M, Merseburger P, Rajan K, Yirik MA, Steinbeck C (2021) Coconut online: collection of open natural products database. J Cheminform 13:2. https:\/\/doi.org\/10.1186\/s13321-020-00478-9","journal-title":"J Cheminform"},{"key":"10875_CR21","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","volume":"1263","author":"S Dallakyan","year":"2015","unstructured":"Dallakyan S, Olson AJ (2015) Small-molecule library screening by docking with PyRx. Methods Mol Biol 1263:243\u2013250. https:\/\/doi.org\/10.1007\/978-1-4939-2269-7_19","journal-title":"Methods Mol Biol"},{"key":"10875_CR22","doi-asserted-by":"publisher","first-page":"3891","DOI":"10.1021\/acs.jcim.1c00203","volume":"61","author":"J Eberhardt","year":"2021","unstructured":"Eberhardt J, Santos-Martins D, Tillack AF, Forli S (2021) AutoDock Vina 1.2. 0: new docking methods, expanded force field, and python bindings. J Chem Inform Model 61:3891\u20133898","journal-title":"J Chem Inform Model"},{"key":"10875_CR23","doi-asserted-by":"publisher","first-page":"1035","DOI":"10.3390\/molecules28031035","volume":"28","author":"L Silva","year":"2023","unstructured":"Silva L, Ferreira E, Maryam JER, Costa G, Cruz J, Kimani N, Costa J, Bittencourt J, Cruz J, Campos J, Santos C (2023) Galantamine based novel acetylcholinesterase enzyme inhibitors: a molecular modeling design approach. Molecules 28:1035. https:\/\/doi.org\/10.3390\/molecules28031035","journal-title":"Molecules"},{"key":"10875_CR24","volume-title":"Schr\u00f6dinger Release Maestro","author":"Schr\u00f6dinger","year":"2021","unstructured":"Schr\u00f6dinger (2021) Schr\u00f6dinger Release Maestro. LLC, New York"},{"key":"10875_CR25","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1021\/ct700301q","volume":"4","author":"B Hess","year":"2008","unstructured":"Hess B, Kutzner C, van der Spoel D, Lindahl E (2008) GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. J Chem Theory Comput 4:435\u2013447. https:\/\/doi.org\/10.1021\/ct700301q","journal-title":"J Chem Theory Comput"},{"key":"10875_CR26","doi-asserted-by":"publisher","first-page":"2135","DOI":"10.1002\/jcc.23354","volume":"34","author":"J Huang","year":"2013","unstructured":"Huang J, MacKerell AD Jr (2013) CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data. J Comput Chem 34:2135\u20132145. https:\/\/doi.org\/10.1002\/jcc.23354","journal-title":"J Comput Chem"},{"key":"10875_CR27","doi-asserted-by":"publisher","first-page":"3144","DOI":"10.1021\/ci300363c","volume":"52","author":"K Vanommeslaeghe","year":"2012","unstructured":"Vanommeslaeghe K, MacKerell AD Jr (2012) Automation of the CHARMM general force field (CGenFF) I: bond perception and atom typing. J Chem Inf Model 52:3144\u20133154. https:\/\/doi.org\/10.1021\/ci300363c","journal-title":"J Chem Inf Model"},{"key":"10875_CR28","unstructured":"Bauer P, Hess B, Lindahl E (2022) Gromacs 2022.2 Manual"},{"key":"10875_CR29","doi-asserted-by":"publisher","first-page":"1422","DOI":"10.3390\/cimb45020093","volume":"45","author":"A Alghamdi","year":"2023","unstructured":"Alghamdi A, Abouzied AS, Alamri A, Anwar S, Ansari M, Khadra I, Zaki YH, Gomha SM (2023) Synthesis, molecular docking, and dynamic simulation targeting main protease (Mpro) of new, thiazole clubbed pyridine scaffolds as potential COVID-19 inhibitors. Curr Issues Mol Biol 45:1422\u20131442. https:\/\/doi.org\/10.3390\/cimb45020093","journal-title":"Curr Issues Mol Biol"},{"key":"10875_CR30","doi-asserted-by":"publisher","first-page":"6368","DOI":"10.3390\/molecules27196368","volume":"27","author":"AS Abouzied","year":"2022","unstructured":"Abouzied AS, Al-Humaidi JY, Bazaid AS, Qanash H, Binsaleh NK, Alamri A, Ibrahim SM, Gomha SM (2022) Synthesis, molecular docking study, and cytotoxicity evaluation of some novel 1,3,4-thiadiazole as well as 1,3-thiazole derivatives bearing a pyridine moiety. Molecules 27:6368. https:\/\/doi.org\/10.3390\/molecules27196368","journal-title":"Molecules"},{"key":"10875_CR31","doi-asserted-by":"publisher","first-page":"996","DOI":"10.1016\/j.jiph.2023.04.019","volume":"16","author":"JM Abduljalil","year":"2023","unstructured":"Abduljalil JM, Elfiky AA, Elgohary AM (2023) Exploration of natural compounds against the human Mpox virus DNA-Dependent RNA polymerase in silico. J Infect Public Health 16:996\u20131003. https:\/\/doi.org\/10.1016\/j.jiph.2023.04.019","journal-title":"J Infect Public Health"},{"key":"10875_CR32","doi-asserted-by":"publisher","first-page":"201","DOI":"10.1007\/s10822-016-0005-2","volume":"31","author":"K Liu","year":"2017","unstructured":"Liu K, Watanabe E, Kokubo H (2017) Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations. J Comput Aided Mol Des 31:201\u2013211. https:\/\/doi.org\/10.1007\/s10822-016-0005-2","journal-title":"J Comput Aided Mol Des"},{"key":"10875_CR33","doi-asserted-by":"publisher","first-page":"95","DOI":"10.3390\/ph16010095","volume":"16","author":"RBM de Almeida","year":"2023","unstructured":"de Almeida RBM, Barbosa DB, do Bomfim MR, Amparo JAO, Andrade BS, Costa SL, Campos JM, Cruz JN, Santos CBR, Leite FHA et al (2023) Identification of a novel dual inhibitor of acetylcholinesterase and butyrylcholinesterase in vitro and in silico studies. Pharmaceuticals 16:95. https:\/\/doi.org\/10.3390\/ph16010095","journal-title":"Pharmaceuticals"},{"key":"10875_CR34","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2023.2297012","author":"KM Younes","year":"2023","unstructured":"Younes KM, Abouzied AS, Alafnan A, Huwaimel B, Khojali WMA, Alzahrani RM (2023) Investigating the bispecific lead compounds against methicillin-resistant staphylococcus aureus SarA and CrtM using machine learning and molecular dynamics approach. J Biomol Struct Dyn. https:\/\/doi.org\/10.1080\/07391102.2023.2297012","journal-title":"J Biomol Struct Dyn"},{"key":"10875_CR35","doi-asserted-by":"publisher","DOI":"10.1007\/s12033-023-00831-x","author":"AM da Fonseca","year":"2023","unstructured":"da Fonseca AM, Caluaco BJ, Madureira JMC, Cabongo SQ, Gaieta EM, Djata F, Colares RP, Neto MM, Fernandes CFC, Marinho GS et al (2023) Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking, and approach with molecular dynamics, RMSD, RMSF, H-Bond SASA MMGBSA. Mol Biotechnol. https:\/\/doi.org\/10.1007\/s12033-023-00831-x","journal-title":"Mol Biotechnol"},{"key":"10875_CR36","doi-asserted-by":"publisher","first-page":"251","DOI":"10.3390\/v15010251","volume":"15","author":"A Dubey","year":"2023","unstructured":"Dubey A, Alawi MM, Alandijany TA, Alsaady IM, Altwaim SA, Sahoo AK, Dwivedi VD, Azhar EI (2023) Exploration of microbially derived natural compounds against monkeypox virus as viral core cysteine proteinase inhibitors. Viruses 15:251. https:\/\/doi.org\/10.3390\/v15010251","journal-title":"Viruses"},{"key":"10875_CR37","doi-asserted-by":"publisher","first-page":"3759","DOI":"10.1002\/anie.201810922","volume":"58","author":"F Colizzi","year":"2019","unstructured":"Colizzi F, Hospital A, Zivanovic S, Orozco M (2019) Predicting the limit of intramolecular hydrogen bonding with classical molecular dynamics. Angew Chem Int Ed 58:3759\u20133763. https:\/\/doi.org\/10.1002\/anie.201810922","journal-title":"Angew Chem Int Ed"},{"key":"10875_CR38","doi-asserted-by":"publisher","first-page":"13383","DOI":"10.1080\/07391102.2023.2173295","volume":"41","author":"DF da Silva","year":"2023","unstructured":"da Silva DF, de Souza JL, da Costa DM, Costa DB Jr, Moreira POL, Fonseca ALD, Varotti FDP, Cruz JN, Dos Santos CBR, Alves CQ et al (2023) Antiplasmodial activity of coumarins isolated from Polygala boliviensis. In vitro and in silico studies. J Biomol Struct Dyn 41:13383\u201313403. https:\/\/doi.org\/10.1080\/07391102.2023.2173295","journal-title":"J Biomol Struct Dyn"},{"key":"10875_CR39","doi-asserted-by":"publisher","first-page":"765","DOI":"10.3390\/ph16050765","volume":"16","author":"ML CarmoBastos","year":"2023","unstructured":"CarmoBastos ML, Silva-Silva JV, Neves Cruz J, Palheta da Silva AR, Bentaberry-Rosa AA, da Costa Ramos G, de Sousa Siqueira JE, Coelho-Ferreira MR, Perc\u00e1rio S, Santana Barbosa Marinho P et al (2023) Alkaloid from Geissospermum sericeum Benth. & Hook.f. ex Miers (Apocynaceae) induce apoptosis by caspase pathway in human gastric cancer cells. Pharmaceuticals 16:765. https:\/\/doi.org\/10.3390\/ph16050765","journal-title":"Pharmaceuticals"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-024-10875-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-024-10875-z\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-024-10875-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,31]],"date-time":"2025-01-31T11:40:34Z","timestamp":1738323634000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-024-10875-z"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,5,4]]},"references-count":39,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2025,2]]}},"alternative-id":["10875"],"URL":"https:\/\/doi.org\/10.1007\/s11030-024-10875-z","relation":{},"ISSN":["1381-1991","1573-501X"],"issn-type":[{"value":"1381-1991","type":"print"},{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,5,4]]},"assertion":[{"value":"20 March 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"9 April 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"4 May 2024","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}