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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Malathi, Kullappan Anbarasu, Anand Ramaiah, Sudha |
| Description | Country affiliation: India Author Affiliation: Malathi K ( Medical & Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore, 632014, Tamil Nadu, India.); Anbarasu A ( Medical & Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore, 632014, Tamil Nadu, India.); Ramaiah S ( Medical & Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore, 632014, Tamil Nadu, India. Electronic address: sudhaanand@vit.ac.in.) |
| Abstract | Acinetobacter baumannii (A. baumannii), is a Gram negative, coccobacilli and is associated with nosocomial infections. The bacterium has developed resistance to all known classes of antibiotics. Multi-drug resistant A. baumannii infections have been treated with the carbapenem group of antibiotics like imipenem and meropenem. Recent reports indicate that A. baumannii has acquired resistance to imipenem due to the secretion of carbapenem hydrolysing class D beta-lactamases (CHDLs). Such CHDLs found in carbapenem resistant A. baumannii belongs to OXA-143 and its variant OXA-231, which has Alanine (A) in place of Aspartic acid (D) at sequence position 224. The mutation of the OXA-231 CHDL alters the catalytic activity of the enzyme. Hence, the present study was carried out to find the probable mechanism of imipenem resistance in OXA-143 and OXA-231 (D224A) CHDLs expressing A. baumannii by employing molecular docking and dynamics. Methods Our study reveals that OXA-143 CHDL-imipenem complex has more binding affinity than OXA-231 (D224A) CHDL-imipenem complex. Our results indicate that there is a strong binding affinity of OXA-143 with imipenem when compared with OXA-243 and this mechanism might be the probable reason for imipenem resistance in OXA-143 expressing A. baumannii strains. |
| File Format | HTM / HTML |
| ISSN | 14769271 |
| Journal | Computational Biology and Chemistry |
| Volume Number | 67 |
| e-ISSN | 1476928X |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2017-04-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Medical Informatics Discipline Chemistry Discipline Computational Biology |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Structural Biology Biochemistry Computational Mathematics |
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