{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T13:10:15Z","timestamp":1791897015126,"version":"4.3.4"},"reference-count":40,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2023,6,6]],"date-time":"2023-06-06T00:00:00Z","timestamp":1686009600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2023,6,6]],"date-time":"2023-06-06T00:00:00Z","timestamp":1686009600000},"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":["OMI\/11\/2020\u2010ECD\u20101"],"award-info":[{"award-number":["OMI\/11\/2020\u2010ECD\u20101"]}],"id":[{"id":"10.13039\/501100001411","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J of Cellular Biochemistry"],"published-print":{"date-parts":[[2023,7]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Carbapenem\u2010resistant\n                    <jats:italic>Acinetobacter baumannii<\/jats:italic>\n                    , a predominant nosocomial pathogen in hospitals of intensive care units, is associated with bacteremia and ventilator\u2010associated pneumonia with a high\u2010risk mortality rate. To increase the effectiveness of the \u03b2\u2010lactam (BL) antibiotics, the use of \u03b2\u2010lactamase inhibitors (BLI) acts as a booster when given in combination with BL antibiotics. To this aspect, we selected BL antibiotics of cefiderocol, cefepime, non\u2010BL antibiotic eravacycline, BLI of durlobactam, avibactam, and a \u03b2\u2010lactam enhancer (BLE) of zidebactam. To prove our hypothesis, we determined the minimum inhibitory concentration (MIC) of various BL or non\u2010BL\/BLI or BLE combinations using broth microdilution method followed by\n                    <jats:italic>in silico<\/jats:italic>\n                    analysis of molecular docking, molecular dynamics (MD) simulation, and molecular mechanics Poisson\u2013Boltzmann surface area (MM\u2010PBSA) identifies the potential combination. In MIC testing, eravacycline, cefepime\/zidebactam, cefiderocol\/zidebactam, and eravacycline in combination with zidebactam or durlobactam were found to be effective against oxacillinases (OXAs) (OXA\u201023\/24\/58 like) expressing\n                    <jats:italic>A. baumannii<\/jats:italic>\n                    isolates. The docking results of the selected ligands toward OXA\u201023, OXA\u201024, and OXA\u201058 had an excellent binding score ranging from \u22125.8 to \u22129.3\u2009kcal\/mol. Further, the docked complexes were subjected and evaluated using gromacs for molecular dynamics simulation of 50\u2009ns toward selected class D OXAs. The binding energies obtained from MM\u2010PBSA shed light on the binding efficiencies of each non\u2010BL, BL, and BLI\/BLE, thereby helping us to propose the drug combinations. Based on the MD trajectories scoring acquired, we propose using eravacycline, cefepime\/zidebactam, cefiderocol\/zidebactam, and eravacycline in combination with durlobactam or zidebactam would be promising for treating OXA\u201023, OXA\u201024, and OXA\u201058 like expressing\n                    <jats:italic>A. baumannii<\/jats:italic>\n                    infections.\n                  <\/jats:p>","DOI":"10.1002\/jcb.30424","type":"journal-article","created":{"date-parts":[[2023,6,7]],"date-time":"2023-06-07T23:24:06Z","timestamp":1686180246000},"page":"974-988","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Determination of potential combination of non\u2010\u03b2\u2010lactam, \u03b2\u2010lactam, and \u03b2\u2010lactamase inhibitors\/\u03b2\u2010lactam enhancer against class D oxacillinases producing\n                    <i>Acinetobacter baumannii<\/i>\n                    : Evidence from\n                    <i>in\u2010vitro<\/i>\n                    , molecular docking and dynamics simulation"],"prefix":"10.1002","volume":"124","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 VIT Vellore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8815-2233","authenticated-orcid":false,"given":"Sriroopreddy","family":"Ramireddy","sequence":"additional","affiliation":[{"name":"Department of Integrative Biology, School of Biosciences and Technology VIT Vellore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9474-6940","authenticated-orcid":false,"given":"Rinku Polachirakkal","family":"Varghese","sequence":"additional","affiliation":[{"name":"Department of Integrative Biology, 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