(-)-Tubifolidine as strychnos indole alkaloid: Spectroscopic charactarization (FT-IR, NMR, UV-Vis), antioxidant activity, molecular docking, and DFT studies

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dc.authorid0000-0002-0386-9663
dc.authorscopusid36447801100
dc.authorscopusid6507868758
dc.authorscopusid25825742500
dc.authorscopusid54781699000
dc.contributor.authorGlu, Goncagul Serdaro
dc.contributor.authorUludağ, Nesimi
dc.contributor.authorSugumar, Paramasivam
dc.contributor.authorRajkumar, Parthasarathi
dc.date.accessioned2022-05-11T14:31:05Z
dc.date.available2022-05-11T14:31:05Z
dc.date.issued2021
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractStrychnos indole alkaloids, which include tubifolidine (2) and are an important group of complex and interesting natural compounds as bio-actives, antioxidants as well as ABCDE ring system. Four different procedures have been employed for the tubifolidine: (i) spectroscopic characterization; (ii) antioxidant activity; (iii) molecular docking, and (iv) DFT studies. The spectroscopic characterization of tubifolidine was performed by FT-IR, NMR, and UV-Vis techniques, and elemental analysis. The antioxidant activity was explored by the DPPH method and molecular docking was used to enlighten the possible interaction of the tubifolidine with the topoisomerase receptor. The DFT/B3LYP/6-311 ++G(df,pd) level was used for geometry optimization, structure verification and to calculate the reactivity descriptors of tubifolidine. Besides, TD-DFT/B3LYP level was used to evaluate the electronic spectra and main excitations: the results revealed that the observed peak at 292 and 254 nm were mainly associated with n -> F* and F -> F* transitions, and a bit a -> F*. Besides, the n -> F* and F -> F* transitions in the ground state con-tributed to the lowering stability of tubifolidine. FMO analysis displayed that the electro-donating power was dominant over the electroaccepting capability of tubifolidine. (c) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T503]; Sivas Cumhuriyet University Scientific Research Projects Department [CUBAP: E GT-090]
dc.description.sponsorshipWe are grateful to the Scientific and Technological Research Council of Turkey (TUBITAK Project No.112T503) for financial sup-port and by the Sivas Cumhuriyet University Scientific Research Projects Department (Project No: CUBAP: E GT-090) . All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure) .
dc.identifier.doi10.1016/j.molstruc.2021.130978
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85109450853
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130978
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7309
dc.identifier.volume1244
dc.identifier.wosWOS:000709337200012
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorUludağ, Nesimi
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject(-)-Tubifolidine
dc.subjectAntioxidant activity
dc.subjectMolecular docking
dc.subjectDFT and TD-DFT calculations
dc.subjectQuantum-Chemical Descriptors
dc.subjectConcise Total-Synthesis
dc.subjectExcitation-Energies
dc.subjectNbo
dc.subjectFmo
dc.subjectMep
dc.subjectNlo
dc.subject(+/-)-Tubifoline
dc.subjectSimulations
dc.subjectFramework
dc.title(-)-Tubifolidine as strychnos indole alkaloid: Spectroscopic charactarization (FT-IR, NMR, UV-Vis), antioxidant activity, molecular docking, and DFT studies
dc.typeArticle

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