{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T13:34:27Z","timestamp":1791380067353,"version":"4.3.3"},"reference-count":33,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T00:00:00Z","timestamp":1730419200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2024,11]]},"DOI":"10.1016\/j.jmgm.2024.108837","type":"journal-article","created":{"date-parts":[[2024,7,30]],"date-time":"2024-07-30T07:29:59Z","timestamp":1722324599000},"page":"108837","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":6,"special_numbering":"C","title":["Computational discovery of tripeptide inhibitors targeting monkeypox virus A42R profilin-like protein"],"prefix":"10.1016","volume":"132","author":[{"given":"Thi-Thuy-Duong","family":"Pham","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Quynh Mai","family":"Thai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pham Nguyen Kim","family":"Tuyen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5702-4597","authenticated-orcid":false,"given":"Huong Thi Thu","family":"Phung","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Son Tung","family":"Ngo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2024.108837_bib1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1128\/br.37.1.1-18.1973","article-title":"Monkeypox virus","volume":"37","author":"Cho","year":"1973","journal-title":"Bacteriol. Rev."},{"key":"10.1016\/j.jmgm.2024.108837_bib2","article-title":"The virology of human monkeypox virus (hMPXV): a brief overview","author":"Lansiaux","year":"2002","journal-title":"Virus Res."},{"key":"10.1016\/j.jmgm.2024.108837_bib3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41392-022-01215-4","article-title":"Monkeypox: epidemiology, pathogenesis, treatment and prevention","volume":"7","author":"Huang","year":"2022","journal-title":"Signal Transduct. Targeted Ther."},{"key":"10.1016\/j.jmgm.2024.108837_bib4","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1016\/j.virs.2022.07.006","article-title":"Monkeypox virus: a re-emergent threat to humans","volume":"37","author":"Gong","year":"2022","journal-title":"Virol. Sin."},{"key":"10.1016\/j.jmgm.2024.108837_bib5","series-title":"WHO, Multi-Country Outbreak of Monkeypox","year":"2022"},{"key":"10.1016\/j.jmgm.2024.108837_bib6","doi-asserted-by":"crossref","first-page":"957","DOI":"10.1007\/s40265-022-01742-y","article-title":"Prevention and treatment of monkeypox","volume":"82","author":"Rizk","year":"2022","journal-title":"Drugs"},{"key":"10.1016\/j.jmgm.2024.108837_bib7","doi-asserted-by":"crossref","first-page":"4468","DOI":"10.1021\/acs.jmedchem.3c00069","article-title":"An overview of antivirals against monkeypox virus and other orthopoxviruses","volume":"66","author":"Wang","year":"2023","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2024.108837_bib8","series-title":"Key Facts about Vaccines to Prevent Monkeypox Disease","author":"Food","year":"2022"},{"key":"10.1016\/j.jmgm.2024.108837_bib9","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/1743-422X-7-110","article-title":"Comparative whole genome sequence analysis of wild-type and cidofovir-resistant monkeypoxvirus","volume":"7","author":"Farlow","year":"2010","journal-title":"Virol. J."},{"key":"10.1016\/j.jmgm.2024.108837_bib10","doi-asserted-by":"crossref","first-page":"371","DOI":"10.1107\/S2053230X22009128","article-title":"Structure of the Monkeypox virus profilin-like protein A42R reveals potential functional differences from cellular profilins","volume":"78","author":"Minasov","year":"2022","journal-title":"Acta Crystallogr. F: Structural Biology Commu."},{"key":"10.1016\/j.jmgm.2024.108837_bib11","doi-asserted-by":"crossref","first-page":"730","DOI":"10.1128\/MMBR.00026-09","article-title":"Poxvirus proteomics and virus-host protein interactions","volume":"73","author":"Van Vliet","year":"2009","journal-title":"Microbiol. Mol. Biol. Rev."},{"key":"10.1016\/j.jmgm.2024.108837_bib12","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1016\/j.tcb.2004.07.003","article-title":"The role of profilin complexes in cell motility and other cellular processes","volume":"14","author":"Witke","year":"2004","journal-title":"Trends Cell Biol."},{"key":"10.1016\/j.jmgm.2024.108837_bib13","doi-asserted-by":"crossref","first-page":"827","DOI":"10.1007\/s12551-020-00723-3","article-title":"Profilin: many facets of a small protein","volume":"12","author":"Davey","year":"2020","journal-title":"Biophysical Reviews"},{"key":"10.1016\/j.jmgm.2024.108837_bib14","doi-asserted-by":"crossref","first-page":"4598","DOI":"10.1128\/jvi.65.9.4598-4608.1991","article-title":"Sequence analysis, expression, and deletion of a vaccinia virus gene encoding a homolog of profilin, a eukaryotic actin-binding protein","volume":"65","author":"Blasco","year":"1991","journal-title":"J. Virol."},{"key":"10.1016\/j.jmgm.2024.108837_bib15","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1128\/JVI.02385-13","article-title":"Generation of a complete single-gene knockout bacterial artificial chromosome library of cowpox virus and identification of its essential genes","volume":"88","author":"Xu","year":"2014","journal-title":"J. Virol."},{"key":"10.1016\/j.jmgm.2024.108837_bib16","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1146\/annurev.pa.27.040187.001205","article-title":"Computer-aided drug design","volume":"27","author":"Marshall","year":"1987","journal-title":"Annu. Rev. Pharmacol. Toxicol."},{"key":"10.1016\/j.jmgm.2024.108837_bib17","doi-asserted-by":"crossref","first-page":"3331","DOI":"10.1021\/ct5000296","article-title":"Binding free energy calculations for lead optimization: assessment of their accuracy in an industrial drug design context","volume":"10","author":"Homeyer","year":"2014","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.jmgm.2024.108837_bib18","doi-asserted-by":"crossref","first-page":"301","DOI":"10.4103\/0022-3859.58943","article-title":"Structure-based drug design and modern medicine","volume":"55","author":"Vijayakrishnan","year":"2009","journal-title":"J. Postgrad. Med."},{"key":"10.1016\/j.jmgm.2024.108837_bib19","series-title":"Antibiotics","first-page":"85","article-title":"Computer-aided drug design methods","author":"Yu","year":"2017"},{"key":"10.1016\/j.jmgm.2024.108837_bib20","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2024.108837_bib21","doi-asserted-by":"crossref","first-page":"905","DOI":"10.1038\/nprot.2016.051","article-title":"Computational protein\u2013ligand docking and virtual drug screening with the AutoDock suite","volume":"11","author":"Forli","year":"2016","journal-title":"Nat. Protoc."},{"key":"10.1016\/j.jmgm.2024.108837_bib22","doi-asserted-by":"crossref","first-page":"3181","DOI":"10.1016\/S0040-4039(01)94977-9","article-title":"A new model for calculating atomic charges in molecules","volume":"19","author":"Gasteiger","year":"1978","journal-title":"Tetrahedron Lett."},{"key":"10.1016\/j.jmgm.2024.108837_bib23","doi-asserted-by":"crossref","first-page":"3219","DOI":"10.1016\/0040-4020(80)80168-2","article-title":"Iterative partial equalization of orbital electronegativity\u2014a rapid access to atomic charges","volume":"36","author":"Gasteiger","year":"1980","journal-title":"Tetrahedron"},{"key":"10.1016\/j.jmgm.2024.108837_bib24","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1111\/cbdd.12697","article-title":"Improved hybrid scoring function for molecular docking and scoring based on AutoDock and AutoDock Vina","volume":"87","author":"Tanchuk","year":"2016","journal-title":"Chem. Biol. Drug Des."},{"key":"10.1016\/j.jmgm.2024.108837_bib25","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1021\/acs.jcim.9b00778","article-title":"Autodock Vina adopts more accurate binding poses but Autodock4 forms better binding affinity","volume":"60","author":"Nguyen","year":"2020","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2024.108837_bib26","doi-asserted-by":"crossref","first-page":"5771","DOI":"10.1021\/acs.jcim.0c00491","article-title":"Computational determination of potential inhibitors of SARS-CoV-2 main protease","volume":"60","author":"Ngo","year":"2020","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2024.108837_bib27","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"10.1016\/j.jmgm.2024.108837_bib28","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1002\/prot.24350","article-title":"Motional timescale predictions by molecular dynamics simulations: case study using proline and hydroxyproline sidechain dynamics","volume":"82","author":"Aliev","year":"2014","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"10.1016\/j.jmgm.2024.108837_bib29","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2024.108837_bib30","doi-asserted-by":"crossref","first-page":"1420","DOI":"10.1063\/1.1740409","article-title":"High\u2010temperature equation of state by a perturbation method. I. Nonpolar gases","volume":"22","author":"Zwanzig","year":"1954","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2024.108837_bib31","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/0021-9991(76)90078-4","article-title":"Efficient estimation of free energy differences from Monte Carlo data","volume":"22","author":"Bennett","year":"1976","journal-title":"J. Comput. Phys."},{"key":"10.1016\/j.jmgm.2024.108837_bib32","series-title":"The PyMOL Molecular Graphics System","author":"Schr\u00f6dinger Llc","year":"2010"},{"key":"10.1016\/j.jmgm.2024.108837_bib33","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1146\/annurev.bb.18.060189.002243","article-title":"Free energy via molecular simulation: applications to chemical and biomolecular systems","volume":"18","author":"Beveridge","year":"1989","journal-title":"Annu. Rev. Biophys. Biophys. Chem."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326324001372?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326324001372?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2024,11,25]],"date-time":"2024-11-25T01:47:20Z","timestamp":1732499240000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326324001372"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11]]},"references-count":33,"alternative-id":["S1093326324001372"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2024.108837","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2024,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Computational discovery of tripeptide inhibitors targeting monkeypox virus A42R profilin-like protein","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2024.108837","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108837"}}