Synthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile
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Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the title compound is synthesized and characterized by X-ray diffraction method, FT-IR, UV-Vis, TGA and NMR spectroscopy. The crystal packing is mainly controlled by N-H...N, C-H...N hy-drogen bonds and C-H...pi interactions. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. All theoretical computations (NBO, FMOs, MEP, FF, ECT) are calculated by Den-sity Functional Theory (DFT) at B3LYP level by using 6-311G(d,p) basis set. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond or-bital analysis (NBO). Also, the interactions between the title molecule and DNA bases are investigated by using the ECT (electrophilicity-based charge transfer) method. Calculations show that the title molecule interacts with the guanine more than other DNA bases. Furthermore, the interactions states between the guanine DNA (PDB:4ENM) and the studied molecule is determined by molecular docking study.(c) 2022 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Quinoline, Density functional theory (DFT), Hirshfeld surface, Molecular docking, Electrophilicity-based charge transfer, method
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1275
