Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities

Sultan Erkan; Doğan Can Dikyol

doi:10.17776/csj.1054772

EN

Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities

Abstract

Four different selendiazole compounds were handled by computational chemistry methods. Compounds 1,2,3-selendiazole, 1,2,5-selendiazole, 1,2,4-selendiazole and 1,3,4-selendiazole were optimized at the B3LYP/6-31G(d) level. Structural parameters were examined. In the structural determination, IR and NMR techniques, which are spectroscopic methods, were applied. Quantum chemical parameters giving global properties such as the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, hardness (η), softness (σ), chemical potential (µ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), the electron accepting power (ω+), electron donating power (ω-) and polarizability were investigated for biological activities of selendiazoles. Local electrophilic and nucleophilic regions were determined using Fukui index functionals. Docking studies of the studied selendiazoles were performed with proteins representing the cervical cancer cell line and the MCF-7 breast cancer cell line.

Keywords

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Sultan Erkan ^*
0000-0001-6744-929X
Türkiye

Doğan Can Dikyol
Türkiye

Publication Date

June 29, 2022

Submission Date

January 7, 2022

Acceptance Date

June 9, 2022

Published in Issue

Year 2022 Volume: 43 Number: 2

DOI

https://doi.org/10.17776/csj.1054772

IZ

https://izlik.org/JA52ZG53JB

Cite

RIS / Bibtex

APA

Erkan, S., & Dikyol, D. C. (2022). Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities. Cumhuriyet Science Journal, 43(2), 246-256. https://doi.org/10.17776/csj.1054772

Cited By

Investigation of Propyphenazone Molecule by Quantum Chemical Methods

Journal of Physical Chemistry and Functional Materials

https://doi.org/10.54565/jphcfum.1184174

Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities

Abstract

Keywords

Öz

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Investigation of Propyphenazone Molecule by Quantum Chemical Methods