Synthesis, characterization, computation of global reactivity descriptors and Antiproliferative Activity of N-(4-nitrophenyl)acrylamide
Yazarlar (3)
Prof. Dr. Emine TANIŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Nevin Çankaya Uşak Üniversitesi, Türkiye
Prof. Dr. Serap YALÇIN AZARKAN Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry B (Q4) | ||
| Dergi ISSN | 1990-7931 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2019 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 13 / 1 / 49–61 | DOI | 10.1134/S1990793119010147 |
| Özet |
| In this article N-(4-nitrophenyl)acrylamide has been synthesized and characterized both experimentally and theoretically. The synthesized monomer was characterized experimentally by Fourier Transform Infrared, Nuclear Magnetic Resonance spectroscopic techniques and theoretically by Density Functional Theory and Time-Dependent Density Functional Theory methods at Coulomb Attenuated Method level. To investigate the natural toxicity and reactivity of the title molecule optimized at the Density Functional Theory/Coulomb Attenuated Method- Becke three-parameter Lee-Yang-Parr level, the chemical reactivity descriptors were calculated based on the rotational barriers. Using the Parr formula, the interaction between N-(4-nitrophenyl)acrylamide molecule and nucleic acid bases (adenine, thymine, cytosine, uracil and guanine) phenylalanine and histidine an Aryl Hydrocarbon hydroxylase receptors were … |
| Anahtar Kelimeler |
| antiproliferative activity | density functional theory | HeLa cell line | N-(4-nitrophenyl)acrylamide (4NPA) | time-dependent approach |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 20 |
| Scopus | 2 |
| Web of Science | 15 |