Synthesis, crystal structure, spectroscopic characterization, chemical activity and molecular docking studies of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol
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Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In present study, title compound of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol is successfully synthesized and characterized by single-crystal X-ray diffraction method, FT-IR, NMR and UV-Vis spectra. The theoretical optimized geometrical parameters, local and global chemical activity stud-ies are calculated by using the Density Functional Theory (DFT) with the B3LYP method at 6-311G(d,p) bases set. Hirshfeld surface analysis has been performed to study the nature of intermolecular interac-tions within the crystal structure. The charge transfer of title molecule with DNA bases have been ex-amined by electrophilic centered charge transfer (ECT) method. The molecular docking studies have been calculated to understand the nature of binding of the compound with dodecamer d(CGCGAATTCGCG)2 (PDB: 1BNA) and guanine-DNA (PDB: 4ENM). (C) 2021 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
X-ray diffraction method, Density functional theory (DFT), Electrophilic centered charge transfer, Molecular docking
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1246
