Structure-activity-relationships study of 2-thienyl-4-furyl-6-aryl pyridine skeleton as anti-cancer drugs by DFT method
Yazarlar (3)
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Organic Chemistry, An Indian Journal | ||
| Makale Dili | – | Basım Tarihi | 01-2014 |
| Cilt / Sayı / Sayfa | 2014 / 0 / 10–0 | DOI | – |
| Makale Linki | https://www.hakon-art.com/articles/structureactivityrelationships-study-of-2thienyl4furyl6aryl-pyridine-skeleton-as-anticancer-drugs-by-dft-method.pdf | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| Over the past few years, there has been considerable interest in DNA topoisomerases, as they were shown to be the cellular target for several anti-cancer drugs [1]. DNA topoisomerase are ubiquitous enzymes that relieve the torsional stress in the DNA helix that is generated as a result of replication, transcription and other nuclear processes [2]. Topoisomerases are essential enzymes, which one inhibited; induce great damage to DNA of tumor cells [3]. α-Terpyridine (2-(thienyl-2-yl)-4-furyl-6-aryl pyridine) molecules are the biosisteres ofαterthiophenecan act as tridentate ligand and form stable complexes by chelating a broad variety of transition metal ions. The numerous reports on DNA binding property and antitumor activity of terpyridines complexes have attracted multiple researchers [4]. Karki and co-workers reported that terpyridine derivatives showed a strong cytotoxicity against several human cancer cell lines [5].Then, in the effort to study the structure-activity relationships (SAR) of these compounds, we investigated the reactivity of these molecules which are governed by their electronic properties and kinetics and thermodynamic stability. In this computational study the structural and electronic properties of the two different series of 2-(thienyl-2-yl or 3-yl)-4-furyl-6-aryl pyridine derivatives with chloride or methyl substituents at different aryl moieties (Figure 1) were investigated and used to predicted their relative stability and reactivity. Among the theoretical methods available, the density functional theory (DFT) calculations provided good accuracy for the computation of molecular structure, vibrational frequencies and energies of chemical … |
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