Computational study of some fluoroquinolones: Structural, spectral and docking investigations
Küçük Resim Yok
Tarih
2018
Yazarlar
Sayin, Koray
Karakas, Duran
Kariper, Sultan Erkan
Sayin, Tuba Alagoz
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ELSEVIER SCIENCE BV
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Quantum chemical calculations are performed over norfioxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is determined by benchmark analysis. M062X/6-31 + G(d) level is used in calculations. IR, UV-VIS and NMR spectrum are calculated and examined in detail. Some quantum chemical parameters are calculated and the tendency of activity is recommended. Additionally, molecular docking calculations are performed between related compounds and a protein (ID: 2J9N). (C) 2017 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Fluoroquinolones, Antibiotics, Modelling studies, Spectral analysis, Docking
Kaynak
JOURNAL OF MOLECULAR STRUCTURE
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1156
