{"entity": "researcher", "timestamp": "2026-06-08T05:19:15.018Z", "family": "Moodie", "given": "Lindon W K", "initials": "LWK", "orcid": "0000-0002-9500-4535", "affiliations": ["Department of Chemistry; Ume\u00e5 University; 90187 Ume\u00e5 Sweden"], "links": {"self": {"href": "https://publications.scilifelab.se/researcher/d9377be68ffc416690153f44ab45de21.json"}, "display": {"href": "https://publications.scilifelab.se/researcher/d9377be68ffc416690153f44ab45de21"}}, "publications": [{"entity": "publication", "iuid": "7628290a41184ddf88a208637257ac06", "links": {"self": {"href": "https://publications.scilifelab.se/publication/7628290a41184ddf88a208637257ac06.json"}, "display": {"href": "https://publications.scilifelab.se/publication/7628290a41184ddf88a208637257ac06"}}, "title": "Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.", "authors": [{"family": "Luttens", "given": "Andreas", "initials": "A", "orcid": "0000-0003-2915-7901", "researcher": {"href": "https://publications.scilifelab.se/researcher/7d46047fab4247caaeecf31be6da987f.json"}}, {"family": "Gullberg", "given": "Hjalmar", "initials": "H"}, {"family": "Abdurakhmanov", "given": "Eldar", "initials": "E"}, {"family": "Vo", "given": "Duy Duc", "initials": "DD"}, {"family": "Akaberi", "given": "Dario", "initials": "D", "orcid": "0000-0002-9595-9796", "researcher": {"href": "https://publications.scilifelab.se/researcher/4f2dffc1327b471fa84256a7837344f1.json"}}, {"family": "Talibov", "given": "Vladimir O", "initials": "VO"}, {"family": "Nekhotiaeva", "given": "Natalia", "initials": "N"}, {"family": "Vangeel", "given": "Laura", "initials": "L"}, {"family": "De Jonghe", "given": "Steven", "initials": "S", "orcid": "0000-0002-3872-6558", "researcher": {"href": "https://publications.scilifelab.se/researcher/3fbacfdaac194a87b975bf65cab9bfc4.json"}}, {"family": "Jochmans", "given": "Dirk", "initials": "D"}, {"family": "Krambrich", "given": "Janina", "initials": "J"}, {"family": "Tas", "given": "Ali", "initials": "A"}, {"family": "Lundgren", "given": "Bo", "initials": "B"}, {"family": "Gravenfors", "given": "Ylva", "initials": "Y", "orcid": "0000-0001-6025-4908", "researcher": {"href": "https://publications.scilifelab.se/researcher/deff200706ca4ee4be00bb8122de0c7b.json"}}, {"family": "Craig", "given": "Alexander J", "initials": "AJ"}, {"family": "Atilaw", "given": "Yoseph", "initials": "Y"}, {"family": "Sandstr\u00f6m", "given": "Anja", "initials": "A"}, {"family": "Moodie", "given": "Lindon W K", "initials": "LWK", "orcid": "0000-0002-9500-4535", "researcher": {"href": "https://publications.scilifelab.se/researcher/d9377be68ffc416690153f44ab45de21.json"}}, {"family": "Lundkvist", "given": "\u00c5ke", "initials": "\u00c5"}, {"family": "van Hemert", "given": "Martijn J", "initials": "MJ"}, {"family": "Neyts", "given": "Johan", "initials": "J"}, {"family": "Lennerstrand", "given": "Johan", "initials": "J"}, {"family": "Kihlberg", "given": "Jan", "initials": "J", "orcid": "0000-0002-4205-6040", "researcher": {"href": "https://publications.scilifelab.se/researcher/f9805d4f39cc48f79a6e6ba076917021.json"}}, {"family": "Sandberg", "given": "Kristian", "initials": "K", "orcid": "0000-0002-6395-6590", "researcher": {"href": "https://publications.scilifelab.se/researcher/2747d3fe7810406fafc429d9e66225ef.json"}}, {"family": "Danielson", "given": "U Helena", "initials": "UH", "orcid": "0000-0003-2728-0340", "researcher": {"href": "https://publications.scilifelab.se/researcher/b2bf7dffedf44237807c23718c72efa6.json"}}, {"family": "Carlsson", "given": "Jens", "initials": "J", "orcid": "0000-0003-4623-2977", "researcher": {"href": "https://publications.scilifelab.se/researcher/d7d91087358e46e38bb1b7110dc0b214.json"}}], "type": "journal article", "published": "2022-02-23", "journal": {"title": "J. Am. Chem. Soc.", "issn": "1520-5126", "issn-l": "0002-7863", "volume": "144", "issue": "7", "pages": "2905-2920"}, "abstract": "Drugs targeting SARS-CoV-2 could have saved millions of lives during the COVID-19 pandemic, and it is now crucial to develop inhibitors of coronavirus replication in preparation for future outbreaks. We explored two virtual screening strategies to find inhibitors of the SARS-CoV-2 main protease in ultralarge chemical libraries. First, structure-based docking was used to screen a diverse library of 235 million virtual compounds against the active site. One hundred top-ranked compounds were tested in binding and enzymatic assays. Second, a fragment discovered by crystallographic screening was optimized guided by docking of millions of elaborated molecules and experimental testing of 93 compounds. Three inhibitors were identified in the first library screen, and five of the selected fragment elaborations showed inhibitory effects. Crystal structures of target-inhibitor complexes confirmed docking predictions and guided hit-to-lead optimization, resulting in a noncovalent main protease inhibitor with nanomolar affinity, a promising in vitro pharmacokinetic profile, and broad-spectrum antiviral effect in infected cells.", "doi": "10.1021/jacs.1c08402", "pmid": "35142215", "labels": {"Bioinformatics Support for Computational Resources": "Service", "Chemical Biology Consortium Sweden": "Service", "Drug Discovery and Development": "Collaborative"}, "xrefs": [{"db": "pmc", "key": "PMC8848513"}], "notes": [], "created": "2022-03-23T14:12:50.377Z", "modified": "2025-10-17T13:05:07.806Z"}, {"entity": "publication", "iuid": "085fe36254ea4ac48b90a73f69608482", "links": {"self": {"href": "https://publications.scilifelab.se/publication/085fe36254ea4ac48b90a73f69608482.json"}, "display": {"href": "https://publications.scilifelab.se/publication/085fe36254ea4ac48b90a73f69608482"}}, "title": "Photoactivated Colibactin Probes Induce Cellular DNA Damage.", "authors": [{"family": "Moodie", "given": "Lindon W K", "initials": "LWK", "orcid": "0000-0002-9500-4535", "researcher": {"href": "https://publications.scilifelab.se/researcher/d9377be68ffc416690153f44ab45de21.json"}}, {"family": "Hubert", "given": "Madlen", "initials": "M"}, {"family": "Zhou", "given": "Xin", "initials": "X"}, {"family": "Albers", "given": "Michael F", "initials": "MF"}, {"family": "Lundmark", "given": "Richard", "initials": "R", "orcid": "0000-0001-9104-724X", "researcher": {"href": "https://publications.scilifelab.se/researcher/3e1b756caa79468dab0f960e43cd61d3.json"}}, {"family": "Wanrooij", "given": "Sjoerd", "initials": "S", "orcid": "0000-0001-6126-4382", "researcher": {"href": "https://publications.scilifelab.se/researcher/84c9ac1e1b8f4cf68ae25766bc8dfa0e.json"}}, {"family": "Hedberg", "given": "Christian", "initials": "C", "orcid": "0000-0002-0832-8276", "researcher": {"href": "https://publications.scilifelab.se/researcher/1340d53342924ebcaf8de25ea64650b4.json"}}], "type": "journal article", "published": "2019-01-28", "journal": {"volume": "58", "issn": "1521-3773", "issue": "5", "pages": "1417-1421", "title": "Angew. Chem. Int. Ed. Engl.", "issn-l": "1433-7851"}, "abstract": "Colibactin is a small molecule produced by certain bacterial species of the human microbiota that harbour the pks genomic island. Pks + bacteria induce a genotoxic phenotype in eukaryotic cells and have been linked with colorectal cancer progression. Colibactin is produced in a benign, prodrug form which, prior to export, is enzymatically matured by the producing bacteria to its active form. Although the complete structure of colibactin has not been determined, key structural features have been described including an electrophilic cyclopropane motif, which is believed to alkylate DNA. To investigate the influence of the putative \"warhead\" and the prodrug strategy on genotoxicity, a series of photolabile colibactin probes were prepared that upon irradiation induced a pks+ like phenotype in HeLa cells. Furthermore, results from DNA cross-linking and imaging studies of clickable analogues enforce the hypothesis that colibactin effects its genotoxicity by directly targeting DNA.", "doi": "10.1002/anie.201812326", "pmid": "30506956", "labels": {"Integrated Microscopy Technologies Ume\u00e5": "Service"}, "xrefs": [], "notes": [], "created": "2020-02-12T14:06:26.224Z", "modified": "2021-06-21T13:40:51.208Z"}]}