Evaluation of quercetin as a potential β-lactamase CTX-M-15 inhibitor via the molecular docking, dynamics simulations, and MMGBSA

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dc.authorid0000-0003-1721-0314en_US
dc.authorid0000-0002-7757-6812en_US
dc.contributor.authorSarıyer, Emrah
dc.contributor.authorSaral, Ayşegül
dc.date.accessioned2021-09-09T08:52:13Z
dc.date.available2021-09-09T08:52:13Z
dc.date.issued2021
dc.departmentAÇÜ, Sağlık Hizmetleri Meslek Yüksekokulu, Tıbbi Hizmetler ve Teknikler Bölümüen_US
dc.description.abstractAntimicrobial resistance (AMR) threatens millions of people around the world and has been declared a global risk by the World Economic Forum. One of the important AMR mechanisms in Enterobacteriaceae is the production of extended-spectrum ?-lactamases. The most common ESBL, CTX-M ?-lactamases, is spread to the world by CTX-M-15 and CTX-M-14. Sulbactam, clavulanic acid, and tazobactam are first-generation ?-lactamase inhibitors and avibactam is a new non-?-lactam ?-lactamase inhibitor. We studied that avibactam, sulbactam, clavulanic acid, tazobactam, and quercetin natural flavonoids were docked to target protein CTXM-15. Subsequently, the complexes were simulated using the molecular dynamics simulations method during 100 ns for determining the final binding positions of ligands. Clavulanic acid left CTX-M-15 and other ligands remained in the binding site after the simulation. The estimated binding energies were calculated during 100 ns simulation by the MMGBSA-MMPBSA method. The estimated free binding energies of avibactam, sulbactam, quercetin, tazobactam, and clavulanic acid were sorted as –33.61 kcal/mol, –16.04 kcal/mol, –14 kcal/mol, –12.68 kcal/mol, and –2.95 kcal/mol. As a result of both final binding positions and free binding energy calculations, Quercetin may be evaluated an alternative candidate and a more potent ?-lactamases inhibitor for new antimicrobial combinations to CTX-M-15. The results obtained in silico studies are predicted to be a preliminary study for in vitro studies for quercetin and similar bioactive natural compounds. These studies are notable for the discovery of natural compounds that can be used in the treatment of infections caused by ?-lactamase-producing pathogens.
dc.identifier.citationSarıyer, E., & Saral, A. (2021). Evaluation of quercetin as a potential β-lactamase CTX-M-15 inhibitor via the molecular docking, dynamics simulations, and MMGBSA. Turkish Journal of Chemistry, 45(4), 1045-1056.en_US
dc.identifier.doi10.3906/kim-2011-52
dc.identifier.endpage1056en_US
dc.identifier.issue4en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage1045en_US
dc.identifier.urihttps://hdl.handle.net/11494/3409
dc.identifier.volume45en_US
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorSarıyer, Emrah
dc.institutionauthorSaral, Ayşegül
dc.language.isoenen_US
dc.publisherPeter Lang AGen_US
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectβ-lactamasesen_US
dc.subjectAntibiotic resistanceen_US
dc.subjectQuercetinen_US
dc.subjectMolecular dockingen_US
dc.subjectMolecular dynamics simulationsen_US
dc.titleEvaluation of quercetin as a potential β-lactamase CTX-M-15 inhibitor via the molecular docking, dynamics simulations, and MMGBSAen_US
dc.typeArticle

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