{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,13]],"date-time":"2025-09-13T15:45:59Z","timestamp":1757778359404},"reference-count":46,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2013,7,25]],"date-time":"2013-07-25T00:00:00Z","timestamp":1374710400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2013,9]]},"abstract":"<jats:p>Mutations within transpeptidase domain of penicillin\u2010binding protein 2B of the strains of <jats:italic>Streptococcus pneumoniae<\/jats:italic> leads to resistance against \u03b2\u2010lactam antibiotics. To uncover the important residues responsible for sensitivity and resistance, the recently determined three dimensional structures of penicillin\u2010binding protein 2B of both wild\u2010type R6 (sensitive) and mutant 5204 (resistant) strains along with the predicted structures of other mutant strains G54, Hungary19A\u20106 and SP195 were considered for the interaction study with \u03b2\u2010lactam antibiotics using induced\u2010fit docking of Schr\u00f6dinger. Associated binding energies of the complexes and their intermolecular interactions in the binding site clearly show that the wild\u2010type R6 as sensitive, mutant strains 5204 and G54 as highly resistant, and the mutant strains Hungary19A\u20106 and SP195 as intermediate resistant. The study also reveals that the mutant strains Hungary19A\u20106 and SP195 exhibit intermediate resistant because of the existence of mutations till the intermediate 538th and 516th positions, respectively, and not till the end of the C\u2010terminus. Furthermore, our investigations show that if the mutations are extended till the end of the C terminus, then the antibiotic resistance of induced\u2010mutated strains increases from intermediate to high as in the strains 5204 and G54. The binding patterns obtained in the study are useful in designing potential inhibitors against multidrug resistant <jats:italic>S.\u00a0pneumoniae<\/jats:italic>.<\/jats:p>","DOI":"10.1111\/j.1747-0285.2012.01387.x","type":"journal-article","created":{"date-parts":[[2012,3,27]],"date-time":"2012-03-27T00:37:03Z","timestamp":1332808623000},"page":"275-289","source":"Crossref","is-referenced-by-count":5,"title":["Computational Studies on the Resistance of Penicillin\u2010Binding Protein 2B (PBP2B) of Wild\u2010type and Mutant Strains of <i>Streptococcus pneumoniae<\/i> Against \u03b2\u2010Lactam 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