Chemical Activity and Molecular Docking Studies of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one Molecule
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Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
TUBITAK
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, the 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one molecule has been optimized using density functional theory (DFT), B3LYP model and 6-311G(d,p) bases set. Chemical activity parameters of hardness and softness analyzes, molecular electrostatic potential (MEP) and Fukui function analyzes of optimized structure have been performed. The nonlinear optical properties have been examined and its tendency to be an optical material is discussed. Using the electrophilic center charge transfer (ECT) method, the charge transfer interactions of the DNA bases and the studied structure have been obtained. In addition, the best binding site of the PDB:2YCF protein to the ligand (studied molecule) examined is determined by molecular docking and the binding energy and interaction states are investigated. © 2022, TUBITAK. All rights reserved.
Açıklama
Anahtar Kelimeler
chemical activity, Density Functional Theory (DFT), molecular docking
Kaynak
El-Cezeri Journal of Science and Engineering
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
9
Sayı
2
