Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound

Sefa Öztürk; Tuğba Aycan; Zeynep Demircioğlu; Cem Cüneyt Ersanlı

doi:10.47897/bilmes.1385170

TR EN

Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound

Abstract

The theoretical chemical activity parameters of the compound Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate, which had previously been synthesized and crystallographically studied, were determined using Density Functional Theory (DFT). With Hirshfeld surface analysis, the effects of molecular interactions on the surface were defined with surface maps and the percentage contribution of the interactions of atoms with each other was determined. In addition, second-order nonlinear optical properties (NLO) and thermodynamic parameters were examined at temperatures between 100 and 1000 K. In addition, molecular docking study was carried out by downloading structure of a B-DNA dodecamer (PDB ID: 1BNA) from PDB (Protein Data Bank). ADME and toxicology properties were examined using the complex, in-silico method and it was discussed whether it had drug properties.

Keywords

Quantum mechanical calculations, Hirshfeld surface analysis, molecular docking, ADME, toxicology

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Details

Primary Language

Turkish

Subjects

Atomic and Molecular Physics, Nonlinear Optics and Spectroscopy, Computational Chemistry

Journal Section

Research Article

Authors

Sefa Öztürk
0000-0003-2036-7734
Türkiye

Tuğba Aycan ^*
0000-0002-5313-7807
Türkiye

Zeynep Demircioğlu
0000-0001-9538-9140
Türkiye

Cem Cüneyt Ersanlı
0000-0002-8113-5091
Türkiye

Publication Date

December 31, 2023

Submission Date

November 2, 2023

Acceptance Date

December 29, 2023

Published in Issue

Year 2023 Volume: 7 Number: 2

DOI

https://doi.org/10.47897/bilmes.1385170

IZ

https://izlik.org/JA94PG82NS

APA

Öztürk, S., Aycan, T., Demircioğlu, Z., & Ersanlı, C. C. (2023). Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound. International Scientific and Vocational Studies Journal, 7(2), 109-121. https://doi.org/10.47897/bilmes.1385170

AMA

1.Öztürk S, Aycan T, Demircioğlu Z, Ersanlı CC. Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound. ISVOS. 2023;7(2):109-121. doi:10.47897/bilmes.1385170

Chicago

Öztürk, Sefa, Tuğba Aycan, Zeynep Demircioğlu, and Cem Cüneyt Ersanlı. 2023. “Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-Chloro-2-[(4-Nitrophenyl)hydrazono]-3-Oxobutrate Compound”. International Scientific and Vocational Studies Journal 7 (2): 109-21. https://doi.org/10.47897/bilmes.1385170.

EndNote

Öztürk S, Aycan T, Demircioğlu Z, Ersanlı CC (December 1, 2023) Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound. International Scientific and Vocational Studies Journal 7 2 109–121.

IEEE

[1]S. Öztürk, T. Aycan, Z. Demircioğlu, and C. C. Ersanlı, “Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound”, ISVOS, vol. 7, no. 2, pp. 109–121, Dec. 2023, doi: 10.47897/bilmes.1385170.

ISNAD

Öztürk, Sefa - Aycan, Tuğba - Demircioğlu, Zeynep - Ersanlı, Cem Cüneyt. “Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-Chloro-2-[(4-Nitrophenyl)hydrazono]-3-Oxobutrate Compound”. International Scientific and Vocational Studies Journal 7/2 (December 1, 2023): 109-121. https://doi.org/10.47897/bilmes.1385170.

JAMA

1.Öztürk S, Aycan T, Demircioğlu Z, Ersanlı CC. Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound. ISVOS. 2023;7:109–121.

MLA

Öztürk, Sefa, et al. “Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-Chloro-2-[(4-Nitrophenyl)hydrazono]-3-Oxobutrate Compound”. International Scientific and Vocational Studies Journal, vol. 7, no. 2, Dec. 2023, pp. 109-21, doi:10.47897/bilmes.1385170.

Vancouver

1.Sefa Öztürk, Tuğba Aycan, Zeynep Demircioğlu, Cem Cüneyt Ersanlı. Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound. ISVOS. 2023 Dec. 1;7(2):109-21. doi:10.47897/bilmes.1385170

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