Structural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study

Koray Sayın; Ayhan Üngördü

doi:10.17776/csj.558821

EN

Structural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study

Abstract

Molecular simulation analyses of baicalin and its vanadium complexes were done at B3LYP/6-31+G(d) and B3LYP/ANL2DZ levels, respectively. The conformer analyses were performed for baicalin and the most stable one is determined at OPLS3e method by using Maestro 11.9 program. Structural and spectral analyses of the baicalin – vanadium complex is performed in gas phase and water. Potential energy distribution (PED) analyses were done to evaluate the infrared (IR) spectra. 1H- and 13C-NMR spectra of V (IV) complex are analyzed. Finally, biological reactivity of related compounds is compared with that of cisplatin by using quantum chemical descriptors (QCD). Antioxidant properties of related structures are compared with each other by using same QCDs. According to QCD rankings, antioxidant activity of baicalin is increased with the complexing of studied ligand.

Keywords

References

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Details

Primary Language

English

Subjects

Pharmacology and Pharmaceutical Sciences

Journal Section

Research Article

Authors

Koray Sayın ^*
0000-0001-6648-5010
Türkiye

Ayhan Üngördü
0000-0002-7543-8379

Publication Date

March 22, 2020

Submission Date

April 29, 2019

Acceptance Date

November 11, 2019

Published in Issue

Year 2020 Volume: 41 Number: 1

DOI

https://doi.org/10.17776/csj.558821

IZ

https://izlik.org/JA94PS33DE

Cite

RIS / Bibtex

APA

Sayın, K., & Üngördü, A. (2020). Structural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study. Cumhuriyet Science Journal, 41(1), 11-21. https://doi.org/10.17776/csj.558821

Öz

Structural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite