{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,9]],"date-time":"2026-03-09T04:24:20Z","timestamp":1773030260602,"version":"3.50.1"},"reference-count":61,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2022,3,4]],"date-time":"2022-03-04T00:00:00Z","timestamp":1646352000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,3,4]],"date-time":"2022-03-04T00:00:00Z","timestamp":1646352000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,3,4]],"date-time":"2022-03-04T00:00:00Z","timestamp":1646352000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100004704","name":"National Research Council of Thailand","doi-asserted-by":"publisher","award":["N35A640038"],"award-info":[{"award-number":["N35A640038"]}],"id":[{"id":"10.13039\/501100004704","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009619","name":"Japan Agency for Medical Research and Development","doi-asserted-by":"publisher","award":["JP21ae0101047h0001"],"award-info":[{"award-number":["JP21ae0101047h0001"]}],"id":[{"id":"10.13039\/100009619","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Kakehashi project of Tsukuba Innovation Arena (TIA) collaborative research program, CREST JST, Japan","award":["JP20338388"],"award-info":[{"award-number":["JP20338388"]}]},{"name":"high-performance computing infrastructure project","award":["hp200157"],"award-info":[{"award-number":["hp200157"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,3,28]]},"DOI":"10.1021\/acs.jcim.1c01304","type":"journal-article","created":{"date-parts":[[2022,3,4]],"date-time":"2022-03-04T22:42:12Z","timestamp":1646433732000},"page":"1498-1509","source":"Crossref","is-referenced-by-count":65,"title":["Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8501-3844","authenticated-orcid":true,"given":"Kowit","family":"Hengphasatporn","sequence":"first","affiliation":[{"name":"Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan"}]},{"given":"Patcharin","family":"Wilasluck","sequence":"additional","affiliation":[{"name":"Center of Excellence for Molecular Biology and Genomics of Shrimp, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"},{"name":"Molecular Crop Research Unit, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"given":"Peerapon","family":"Deetanya","sequence":"additional","affiliation":[{"name":"Center of Excellence for Molecular Biology and Genomics of Shrimp, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"},{"name":"Molecular Crop Research Unit, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7190-2955","authenticated-orcid":true,"given":"Kittikhun","family":"Wangkanont","sequence":"additional","affiliation":[{"name":"Center of Excellence for Molecular Biology and Genomics of Shrimp, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"},{"name":"Molecular Crop Research Unit, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"given":"Warinthorn","family":"Chavasiri","sequence":"additional","affiliation":[{"name":"Center of Excellence in Natural Products Chemistry, Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"given":"Peerapat","family":"Visitchanakun","sequence":"additional","affiliation":[{"name":"Translational Research in Inflammation and Immunology Research Unit, Department of Microbiology, Faculty of Medicine, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"given":"Asada","family":"Leelahavanichkul","sequence":"additional","affiliation":[{"name":"Translational Research in Inflammation and Immunology Research Unit, Department of Microbiology, Faculty of Medicine, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"given":"Wattamon","family":"Paunrat","sequence":"additional","affiliation":[{"name":"Applied Medical Virology Research Unit, Department of Microbiology, Faculty of Medicine, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"given":"Siwaporn","family":"Boonyasuppayakorn","sequence":"additional","affiliation":[{"name":"Applied Medical Virology Research Unit, Department of Microbiology, Faculty of Medicine, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7402-3235","authenticated-orcid":true,"given":"Thanyada","family":"Rungrotmongkol","sequence":"additional","affiliation":[{"name":"Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand"},{"name":"Center of Excellence in Biocatalyst and Sustainable Biotechnology, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9008-2748","authenticated-orcid":true,"given":"Supot","family":"Hannongbua","sequence":"additional","affiliation":[{"name":"Center of Excellence in Computational Chemistry (CECC), Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3219-6007","authenticated-orcid":true,"given":"Yasuteru","family":"Shigeta","sequence":"additional","affiliation":[{"name":"Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan"}]}],"member":"316","published-online":{"date-parts":[[2022,3,4]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1056\/nejmoa2001017"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/jmv.25678"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2020.105924"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijsu.2020.04.018"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-14121-5"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/(sici)1099-1573(200003)14:2<89::aid-ptr569>3.0.co;2-c"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.26.108"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0240653"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1007\/s12539-016-0157-8"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s41401-020-0483-6"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1186\/1472-6882-12-214"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.33.238"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1080\/14756366.2019.1690480"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s11101-020-09720-6"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.2139\/ssrn.3599426"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.3390\/scipharm88010002"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25184154"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.antiviral.2018.01.010"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/iub.2298"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-07957-6"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1039\/c7fd00199a"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00484"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-006-0154-7"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/qua.21279"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-06411-9"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.2217\/fvl-2020-0099"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1601327113"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1039\/d0cp03867a"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-69337-9"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1128\/jvi.01528-14"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s41421-020-0153-3"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.0c00160"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jproteome.0c00383"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2286-9"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1128\/aac.02428-20"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0125829"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2021.05.053"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-016-0139-1"},{"key":"ref40\/cit40","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian 16, Rev. C.01: Wallingford, CT, 2016."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkh381"},{"key":"ref42\/cit42","unstructured":"Case, D. A.; Belfon, K.; Ben-Shalom, I. Y.; Brozell, S. R.; Cerutti, D. S.; Cheatham, T. E.; Cruzeiro, V. W. D.; Darden, T. A.; Duke, R. E.; Giambasu, G.; Gilson, M. K.; Gohlke, H.; Goetz, A. W.; Harris, R.; Izadi, S.; Jhala, K. K.; Kovalenko, A.; Krasny, R.; Kurtzman, T.; Lee, T. S.; LeGrand, S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Man, V.; Merz, K. M.; Miao, Y.; Mikhailovskii, O.; Monard, G.; Nguyen, H.; Onufriev, A.; Pan, F.; Pantano, S.; Qi, R.; Roe, D. R.; Roitberg, A.; Sagui, C.; Schott-Verdugo, S.; Shen, J.; Simmerling, C. L.; Skrynnikov, N.; Smith, J.; Swails, J.; Walker, R. C.; Wang, J.; Wilson, L.; Wolf, R. M.; Wu, X.; Yourk, D. M.; Kollman, P. A. AMBER 2020; University of California: San Francisco, 2020."},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/s0009-2614(01)00099-9"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1322"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01082"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2012.03.046"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","DOI":"10.1007\/978-981-15-9235-5_7","volume-title":"How to Perform FMO Calculation in Drug Discovery","author":"Fukuzawa K. W. C.","year":"2021"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20496"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540141112"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2020.114999"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20033"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202012262"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/d1ra05695f"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2006.11.073"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-35035-w"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2020.556481"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22179124"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1080\/14756366.2021.1954919"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-020-10150-x"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b04198"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ar700111a"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c01304","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T03:16:59Z","timestamp":1682479019000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c01304"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,3,4]]},"references-count":61,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2022,3,28]]}},"alternative-id":["10.1021\/acs.jcim.1c01304"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c01304","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,3,4]]}}}