{"title":"加尔各答NDM-1菌株的结构、演变和虚拟筛选。","authors":"Ganesh Chandra Sahoo, Mukta Rani, Yousuf Ansari, Chanda Jha, Sindhuprava Rana, Manas Ranjan Dikhit, Kanhu Charan Moharana, Rakesh Kumar, Pradeep Das","doi":"10.1504/IJBRA.2014.060761","DOIUrl":null,"url":null,"abstract":"<p><p>β-lactam antibiotics are utilised to treat bacterial infection. β-lactamase enzymes (EC 3.5.2.6) are produced by several bacteria and are responsible for their resistance to β-lactam antibiotics like penicillin, cephamycins and carbapenems. New Delhi Metallo-β-lactamase (NDM-1) is a gene that makes bacteria resistant to β-lactam antibiotics. Preparing a compound against NDM-1 will require additional investment and development by drug manufacturers as the current antibiotics will not treat patients with NDM-1 resistance. NDM-1 of Kolkata showed convergent-type evolution with other NDM-1 producing strains. The modelled structure exhibited α-β-α barrel-type domain along with Zn metallo-β-lactamase N-terminal domain. Compounds belonging to cephalosporins (relatively resistant to β-lactamase) and other antibiotics ceftaroline, ceftobiprole, piperacillin, penamecillin, azidocillin, cefonicid, tigecycline and colistin have exhibited better binding affinity with the modelled NDM-1. </p>","PeriodicalId":35444,"journal":{"name":"International Journal of Bioinformatics Research and Applications","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2014-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1504/IJBRA.2014.060761","citationCount":"6","resultStr":"{\"title\":\"Structure, evolution and virtual screening of NDM-1 strain from Kolkata.\",\"authors\":\"Ganesh Chandra Sahoo, Mukta Rani, Yousuf Ansari, Chanda Jha, Sindhuprava Rana, Manas Ranjan Dikhit, Kanhu Charan Moharana, Rakesh Kumar, Pradeep Das\",\"doi\":\"10.1504/IJBRA.2014.060761\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>β-lactam antibiotics are utilised to treat bacterial infection. β-lactamase enzymes (EC 3.5.2.6) are produced by several bacteria and are responsible for their resistance to β-lactam antibiotics like penicillin, cephamycins and carbapenems. New Delhi Metallo-β-lactamase (NDM-1) is a gene that makes bacteria resistant to β-lactam antibiotics. Preparing a compound against NDM-1 will require additional investment and development by drug manufacturers as the current antibiotics will not treat patients with NDM-1 resistance. NDM-1 of Kolkata showed convergent-type evolution with other NDM-1 producing strains. The modelled structure exhibited α-β-α barrel-type domain along with Zn metallo-β-lactamase N-terminal domain. Compounds belonging to cephalosporins (relatively resistant to β-lactamase) and other antibiotics ceftaroline, ceftobiprole, piperacillin, penamecillin, azidocillin, cefonicid, tigecycline and colistin have exhibited better binding affinity with the modelled NDM-1. </p>\",\"PeriodicalId\":35444,\"journal\":{\"name\":\"International Journal of Bioinformatics Research and Applications\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1504/IJBRA.2014.060761\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Bioinformatics Research and Applications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1504/IJBRA.2014.060761\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"Health Professions\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Bioinformatics Research and Applications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1504/IJBRA.2014.060761","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Health Professions","Score":null,"Total":0}
Structure, evolution and virtual screening of NDM-1 strain from Kolkata.
β-lactam antibiotics are utilised to treat bacterial infection. β-lactamase enzymes (EC 3.5.2.6) are produced by several bacteria and are responsible for their resistance to β-lactam antibiotics like penicillin, cephamycins and carbapenems. New Delhi Metallo-β-lactamase (NDM-1) is a gene that makes bacteria resistant to β-lactam antibiotics. Preparing a compound against NDM-1 will require additional investment and development by drug manufacturers as the current antibiotics will not treat patients with NDM-1 resistance. NDM-1 of Kolkata showed convergent-type evolution with other NDM-1 producing strains. The modelled structure exhibited α-β-α barrel-type domain along with Zn metallo-β-lactamase N-terminal domain. Compounds belonging to cephalosporins (relatively resistant to β-lactamase) and other antibiotics ceftaroline, ceftobiprole, piperacillin, penamecillin, azidocillin, cefonicid, tigecycline and colistin have exhibited better binding affinity with the modelled NDM-1.
期刊介绍：
Bioinformatics is an interdisciplinary research field that combines biology, computer science, mathematics and statistics into a broad-based field that will have profound impacts on all fields of biology. The emphasis of IJBRA is on basic bioinformatics research methods, tool development, performance evaluation and their applications in biology. IJBRA addresses the most innovative developments, research issues and solutions in bioinformatics and computational biology and their applications. Topics covered include Databases, bio-grid, system biology Biomedical image processing, modelling and simulation Bio-ontology and data mining, DNA assembly, clustering, mapping Computational genomics/proteomics Silico technology: computational intelligence, high performance computing E-health, telemedicine Gene expression, microarrays, identification, annotation Genetic algorithms, fuzzy logic, neural networks, data visualisation Hidden Markov models, machine learning, support vector machines Molecular evolution, phylogeny, modelling, simulation, sequence analysis Parallel algorithms/architectures, computational structural biology Phylogeny reconstruction algorithms, physiome, protein structure prediction Sequence assembly, search, alignment Signalling/computational biomedical data engineering Simulated annealing, statistical analysis, stochastic grammars.
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