Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic strategy against cancer
Yükleniyor...
Dosyalar
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Sci LTD
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Overall, drug design is a dynamic and evolving field, with researchers constantly working to improve their understanding of molecular interactions, develop new computational methods, and explore innovative techniques for creating effective and safe medications. The process can involve steps such as the identification of targets, the discovery of lead compounds, lead optimization, preliminary testing, human trials, regulatory approval and finally post-marketing surveillance, all aimed at bringing a new drug from concept to market. In this article, the synthesis of the novel triazolequinoxalin (TZQ) 1-((1-hexyl-1H-1,2,3-triazol-5-yl)methyl)-3-phenylquinoxalin-2(1H)one (4) is reported. The structure has been identified with a variety of spectroscopic methods (1H, 13C NMR, and LC-MS) and finally, the structure has been determined by X-ray diffraction (XRD) studies. The TZQ molecule has crystallized in the monoclinic space C2/c group with unit cell dimensions a = 41.201(2) angstrom, b = 10.6339(6) angstrom, c = 9.4997(4) angstrom, beta = 93.904(4). The crystal structure is stabilized by intermolecular interactions (N-H MIDLINE HORIZONTAL ELLIPSIS O and N-H ... Cg) occurring within the molecule. The presence of these intermolecular interactions is evaluated through analysis of Hirshfeld surfaces (HS) and two-dimensional (2D) chemical fingerprints map. Additionally, energy frameworks were employed to identify the prevailing interaction energy influencing the molecular arrangement. Density Functional Theory (DFT) calculations were computed to
Açıklama
Nadeem Abad and Fares Hezam Al-Ostoot are thankful to the government of Yemen and Al-Baydha University, Yemen. LVM thanks the Hercules Foundation for supporting the purchase of the diffractometer through project AKUL/09/0035.
Anahtar Kelimeler
Triazolequinoxalin, Energy Framework, Hirshfeld Surface, Anti-Cancer Docking Studies, Hope
Kaynak
Heliyon
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
9
Sayı
11
Künye
Abad, N., Al-Ostoot, F. H., Ashraf, S., Chkirate, K., Aljohani, M. S., Alharbi, H. Y., ... & Ramli, Y. (2023). Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer. Heliyon, 9(11).
