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On the Interactions of Fused Pyrazole Derivative with Selected Amino Acids: DFT Calculations

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cris.lastimport.scopus2024-02-12T20:42:07Z
dc.abstract.enDue to the increasing prevalence of neoplasms, there is a permanent need for new selective cytostatic compounds. Anticancer drugs can act in different ways, affecting protein expression and synthesis, including disruption of signaling pathways within cells. Continuing our previous research aiming at elucidating the mechanism of pyrazole's anticancer activity, we carried out in silico studies on the interactions of fused pyrazole derivative with alanine, lysine, glutamic acid, and methionine. The objective of the study is to improve our understanding of the possible interactions of pyrazole derivatives with the above-mentioned amino acids. For this purpose, we apply the DFT formalism (optimization using the B3LYP, CAM-B3LYP, PBE0, and M06L functionals) and interaction energy calculations (counterpoise corrected method based on the basis set superposition error, BSSE) together with QTAIM approach and estimation of the H-1 NMR chemical shifts of analyzed pyrazole derivative using different basis sets and DFT functionals in CPCM solvation model (and water used as a solvent).
dc.affiliationUniwersytet Warszawski
dc.contributor.authorKujawski, Jacek
dc.contributor.authorCzaja, Kornelia
dc.contributor.authorBernard, Marek K.
dc.contributor.authorSzulc, Paulina
dc.contributor.authorJodłowska-Siewert, Elżbieta
dc.contributor.authorRatajczak, Tomasz
dc.contributor.authorChmielewski, Marcin
dc.contributor.authorKrygier, Dominika
dc.date.accessioned2024-01-25T15:46:25Z
dc.date.available2024-01-25T15:46:25Z
dc.date.issued2017
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.versionFINAL_PUBLISHED
dc.description.volume2017
dc.identifier.doi10.1155/2017/8124323
dc.identifier.issn2090-9063
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/114821
dc.identifier.weblinkhttps://downloads.hindawi.com/journals/jchem/2017/8124323.pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemistry
dc.relation.pages8124323
dc.rightsCC-BY-ND
dc.sciencecloudnosend
dc.subject.enAB-INITIO
dc.subject.enINHIBITORS
dc.subject.enDESIGN
dc.subject.enTHERMOCHEMISTRY
dc.subject.enDISCOVERY
dc.titleOn the Interactions of Fused Pyrazole Derivative with Selected Amino Acids: DFT Calculations
dc.typeJournalArticle
dspace.entity.typePublication