Demonstration of Interaction between Carbapenem Group Antibiotics and Different Immunosuppressant Drugs by Molecular Docking

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dc.contributor.authorKaratas D.
dc.contributor.authorGonel A.
dc.contributor.authorKoyuncu I.
dc.contributor.authorTemiz E.
dc.contributor.authorEgi K.
dc.contributor.authorDurgun M.
dc.contributor.authorAkmese S.
dc.contributor.authorCaglayan M.
dc.date.accessioned2024-07-22T08:01:48Z
dc.date.available2024-07-22T08:01:48Z
dc.date.issued2024
dc.description.abstractBackground: It has been shown that drugs used parenterally cause errors in immunosuppres-sant concentrations measured by LC-MS / MS method. It is yet unknown whether this measurement error is due to drug-drug interaction or analytical interference. Objective: The aim of this study is to investigate the possible interaction and inhibition concentrations of broad-spectrum antibiotics (ertapenem, meropenem, imipenem) with 4 different immunosuppressants (tacrolimus, sirolimus, everolimus, cyclosporine A) by molecular docking. Methods: The docking results of ertapenem, meropenem, and imipenem-cilastatin drugs, which are fre-quently used in intensive care units and wards, were analyzed with the Autodock 4.2 program. Binding energy levels and inhibition concentrations were recorded. Results: The highest binding energies of the most stable conformations, providing the best compatibility among the active ingredients, belong to cilastatin. The interaction energy of cilastatin with sirolimus in 320 conformations was calculated as-4.08 kcal/mol. Sirolimus interacted with ertapenem at-3.43, imipenem at-2.53, and meropenem at-3.84 kcal/mol. According to these values, the receptor, which is the most compatible host with all ligand molecules, is sirolimus. The least interaction energy value was calculated between cyclosporine and imipenem (-1.12 kcal / mol). Conclusion: Concerning the most stable conformations of models docked with Autodock tools, it has been determined that carbapenems interact with immunosuppressants. Since the detected inhibition con-centration levels can be seen in blood samples taken immediately after carbapenem injection, immuno-suppressant measurement is recommended before the use of carbapenem in immunosuppressant monitoring of transplant patients. © 2024 Bentham Science Publishers.
dc.identifier.DOI-ID10.2174/1570180820666230224104658
dc.identifier.issn15701808
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/11572
dc.language.isoEnglish
dc.publisherBentham Science Publishers
dc.subjectcarbapenem derivative
dc.subjectcilastatin
dc.subjectcyclosporine
dc.subjectertapenem
dc.subjecteverolimus
dc.subjectimipenem
dc.subjectimmunosuppressive agent
dc.subjectmeropenem
dc.subjectsirolimus
dc.subjecttacrolimus
dc.subjectArticle
dc.subjectblood sampling
dc.subjectconformation
dc.subjectdrug structure
dc.subjecthuman
dc.subjectimmunosuppressive treatment
dc.subjectinhibitory concentration
dc.subjectintensive care unit
dc.subjectliquid chromatography-mass spectrometry
dc.subjectmolecular docking
dc.subjectsoftware
dc.titleDemonstration of Interaction between Carbapenem Group Antibiotics and Different Immunosuppressant Drugs by Molecular Docking
dc.typeArticle

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