{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T13:02:30Z","timestamp":1791378150607,"version":"4.3.2"},"reference-count":56,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2026,5,24]],"date-time":"2026-05-24T00:00:00Z","timestamp":1779580800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,5,24]],"date-time":"2026-05-24T00:00:00Z","timestamp":1779580800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001411","name":"Indian Council of Medical Research","doi-asserted-by":"publisher","award":["IIRPSG\u20102024\u201001\u201002401"],"award-info":[{"award-number":["IIRPSG\u20102024\u201001\u201002401"]}],"id":[{"id":"10.13039\/501100001411","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["iubmb.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Biotech and App Biochem"],"published-print":{"date-parts":[[2026,10]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    The rise of multidrug resistance (MDR) in\n                    <jats:italic>Acinetobacter baumannii<\/jats:italic>\n                    has severely compromised the efficacy of carbapenem antibiotics. This resistance is primarily driven by class B1 metallo\u2010\u03b2\u2010lactamases (MBLs), including IMP, VIM, and NDM, which hydrolyze a broad spectrum of \u03b2\u2010lactams, including carbapenems. To address this challenge, we conducted an extensive structure\u2010based virtual screening campaign specifically targeting IMP\u20102, VIM\u20101, and NDM\u20101, integrating high\u2010throughput docking, ADME\/T filtering, and molecular dynamics validation to identify novel inhibitors. In total, 66,734 compounds from the ENAMINE, CMNPD, ASINEX, and ChemDiv libraries were evaluated, with marine\u2010derived CMNPD molecules showing superior drug\u2010likeness and binding potential. Virtual screening was performed using the Schr\u00f6dinger suite, and top\u2010ranked hits were validated using GROMACS\u2010based molecular dynamics simulations, MM\u2010GBSA binding free energy calculations, and essential dynamics analysis to confirm stability and binding efficiency. Three lead inhibitors, CMNPD29415 (IMP\u20102; XP G\u2010score: \u221214.17\u00a0kcal\/mol; MM\u2010GBSA: \u221284.53\u00a0kcal\/mol), CMNPD8077 (VIM\u20101; \u221211.76\u00a0kcal\/mol; MM\u2010GBSA: \u221250.11\u00a0kcal\/mol), and BDE_30700625 (NDM\u20101; \u221213.80\u00a0kcal\/mol), exhibited stable protein\u2013ligand interactions and robust dynamic behavior. Key interactions were observed with catalytic residues, including GLU24, HIS35, GLU153, ASP224, and HIS240, supporting their inhibitory potential. MD trajectories revealed low RMSD fluctuations and reduced active\u2010site mobility, further strengthening the therapeutic relevance of these compounds. Overall, this study highlights structurally unique marine metabolites as promising inhibitory scaffolds against Class B1 MBLs, and upcoming experimental validation will determine their translational applicability.\n                  <\/jats:p>","DOI":"10.1002\/bab.70180","type":"journal-article","created":{"date-parts":[[2026,5,25]],"date-time":"2026-05-25T06:45:21Z","timestamp":1779691521000},"page":"2388-2407","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Novel Inhibitors Targeting Class B1 Metallo\u2010\u03b2\u2010Lactamases in Carbapenem\u2010Resistant\n                    <i>Acinetobacter baumannii<\/i>"],"prefix":"10.1002","volume":"73","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6758-443X","authenticated-orcid":false,"given":"Mohanraj","family":"Gopikrishnan","sequence":"first","affiliation":[{"name":"Department of Integrative Biology, School of Biosciences and Technology Vellore Institute of Technology (VIT)  Vellore India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5971-8290","authenticated-orcid":false,"given":"George Priya Doss","family":"C","sequence":"additional","affiliation":[{"name":"Department of Integrative Biology, School of Biosciences and Technology Vellore Institute of Technology (VIT)  Vellore India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,24]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/antibiotics14010063"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-981-99-8799-3_1"},{"key":"e_1_2_10_4_1","unstructured":"World Health Organization.Global antimicrobial resistance and use surveillance system (GLASS) report 2022. World Health Organization (2022) Dec 8."},{"key":"e_1_2_10_5_1","unstructured":"Centers for Disease Control and Prevention.Antimicrobial resistance threats in the United States 2021\u20102022. Centers for Disease Control and Prevention. (2024) Jul."},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.3390\/microorganisms12040644"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2020.112829"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/9781119654629.ch9"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4614-1400-1_11"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1128\/spectrum.03038\u201022"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2019.04.002"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-981-16-9097-6_3"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.00397\u201020"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00138"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41579\u2010019\u20100159\u20108"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.3390\/antibiotics9040186"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.3390\/microorganisms13071501"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1155\/2008\/576297"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.3390\/ph17030383"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules29163944"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1007\/s40121\u2010024\u201001044\u20108"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1248\/bpb.b14\u201000594"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkad1011"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2004.11.007"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm051256o"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200730051"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.1c04996"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12859\u2010023\u201005234\u2010y"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1002\/pro.4413"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fluid.2018.10.016"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct700200b"},{"key":"e_1_2_10_34_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12033\u2010024\u201001300\u20109"},{"key":"e_1_2_10_35_1","doi-asserted-by":"publisher","DOI":"10.1128\/cmr.00001\u201007"},{"key":"e_1_2_10_36_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1749\u20106632.2012.06796.x"},{"key":"e_1_2_10_37_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00775\u2010008\u20100407\u20102"},{"key":"e_1_2_10_38_1","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dkad400"},{"key":"e_1_2_10_39_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12866\u2010017\u20101012\u20108"},{"key":"e_1_2_10_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2018.03.007"},{"key":"e_1_2_10_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/jobm.202400259"},{"key":"e_1_2_10_42_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4939-7201-2_18"},{"key":"e_1_2_10_43_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25061375"},{"key":"e_1_2_10_44_1","doi-asserted-by":"publisher","DOI":"10.2174\/1568026614666140929124445"},{"key":"e_1_2_10_45_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkaa763"},{"key":"e_1_2_10_46_1","doi-asserted-by":"publisher","DOI":"10.3390\/md18110545"},{"key":"e_1_2_10_47_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.drup.2017.11.002"},{"key":"e_1_2_10_48_1","doi-asserted-by":"publisher","DOI":"10.1111\/cbdd.13526"},{"key":"e_1_2_10_49_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-981-15-6815-2_7"},{"key":"e_1_2_10_50_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01444"},{"key":"e_1_2_10_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22922"},{"key":"e_1_2_10_52_1","doi-asserted-by":"publisher","DOI":"10.1134\/S0026893308040195"},{"key":"e_1_2_10_53_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2011.03.010"},{"key":"e_1_2_10_54_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c02087"},{"key":"e_1_2_10_55_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-62703-658-0_11"},{"key":"e_1_2_10_56_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b11696"},{"key":"e_1_2_10_57_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.physa.2010.06.026"}],"container-title":["Biotechnology and Applied Biochemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/iubmb.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/bab.70180","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iubmb.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/bab.70180","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iubmb.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/bab.70180","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T12:30:41Z","timestamp":1791376241000},"score":1,"resource":{"primary":{"URL":"https:\/\/iubmb.onlinelibrary.wiley.com\/doi\/10.1002\/bab.70180"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,24]]},"references-count":56,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2026,10]]}},"alternative-id":["10.1002\/bab.70180"],"URL":"https:\/\/doi.org\/10.1002\/bab.70180","archive":["Portico"],"relation":{},"ISSN":["0885-4513","1470-8744"],"issn-type":[{"value":"0885-4513","type":"print"},{"value":"1470-8744","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,24]]},"assertion":[{"value":"2025-05-05","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-04-29","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-05-24","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}