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

Selendiazoles, Fukui index, Molecular docking.

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

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

Doğan Can Dikyol This is me
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

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

AMA

1.Erkan S, Dikyol DC. Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities. CSJ. 2022;43(2):246-256. doi:10.17776/csj.1054772

Chicago

Erkan, Sultan, and Doğan Can Dikyol. 2022. “Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities”. Cumhuriyet Science Journal 43 (2): 246-56. https://doi.org/10.17776/csj.1054772.

EndNote

Erkan S, Dikyol DC (June 1, 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.

IEEE

[1]S. Erkan and D. C. Dikyol, “Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities”, CSJ, vol. 43, no. 2, pp. 246–256, June 2022, doi: 10.17776/csj.1054772.

ISNAD

Erkan, Sultan - Dikyol, Doğan Can. “Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities”. Cumhuriyet Science Journal 43/2 (June 1, 2022): 246-256. https://doi.org/10.17776/csj.1054772.

JAMA

1.Erkan S, Dikyol DC. Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities. CSJ. 2022;43:246–256.

MLA

Erkan, Sultan, and Doğan Can Dikyol. “Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities”. Cumhuriyet Science Journal, vol. 43, no. 2, June 2022, pp. 246-5, doi:10.17776/csj.1054772.

Vancouver

1.Sultan Erkan, Doğan Can Dikyol. Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities. CSJ. 2022 Jun. 1;43(2):246-5. doi:10.17776/csj.1054772

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