Modeling the DFT structural and reactivity studies of a pyrimidine-6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity

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dc.authoridMary, Y.Sheena/0000-0002-9082-3670
dc.authorid/0000-0002-9230-2967
dc.authoridH, Umamahesvari/0000-0002-9004-524X
dc.contributor.authorSmitha, M.
dc.contributor.authorMary, Y. Sheena
dc.contributor.authorMary, Y. Shyma
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorChowdhury, Papia
dc.contributor.authorRana, Meenakshi
dc.contributor.authorUmamahesvari, H.
dc.date.accessioned2024-10-26T18:11:06Z
dc.date.available2024-10-26T18:11:06Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractSpectroscopic, electronic and chemical properties and molecular docking simulations of ethyl2-(4-ethoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxyphenyl)-2,3-dihydro-5H-[1,3] thiazolo [3,2a]pyrimidine-6-carboxylate (EMTP) have been extensively studied and discussed on DFT calculations. Using potential energy scans for various rotable bonds to obtain the lowest energy conformer, conformational analysis was achieved. Electronic, chemical, and drug-likeness properties are analyzed. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted from wavefunction analysis. To understand the interaction between receptor and inhibitor EMTP ligand drug, we have performed molecular docking and molecular dynamics (MD) simulations. Docking binding affinities and the formation of a good number of hydrogen bonds suggest that EMTP appears to be a promising drug for the selected inhibitors. ? 2021 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2021.130397
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85103944379
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130397
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30517
dc.identifier.volume1237
dc.identifier.wosWOS:000646451900014
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectMD simulations
dc.subjectWavefunction analyses
dc.subjectPyrimidine
dc.subjectThiazole
dc.titleModeling the DFT structural and reactivity studies of a pyrimidine-6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity
dc.typeArticle

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