Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound
Yazarlar (4)
Sefa Öztürk
Doç. Dr. Tuğba AK KİRBAŞ Sinop Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Diğer hakemli uluslarası dergilerde yayınlanan tam makale)
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| Dergi Adı | International Scientific and Vocational Studies Journal | ||
| Dergi ISSN | 2618-5938 | ||
| Dergi Tarandığı Indeksler | Index Copernicus | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2023 |
| Cilt / Sayı / Sayfa | 7 / 2 / 109–121 | DOI | 10.47897/bilmes.1385170 |
| Makale Linki | http://dx.doi.org/10.47897/bilmes.1385170 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| 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. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 5 |