Investigation of Structural, Spectral, Biological Activity of Monohydrous Dihydrogen Phosphate Salt of Ciprofloxacin: Computational and Molecular Docking Study
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Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The present study describes the synthesis, spectroscopic and biological activity of Monohydrous Dihydrogen Phosphate Salt of Ciproflox-acin (MDPSC). The asymmetrical part of the unit cell contains one ciprofloxacin cation, one dihydrogen phosphate anion and one water molecule. The techniques used for the characterization are single crystal X-ray diffraction and spectroscopic method (IR, UV) and thermal analysis. The molecular structure was theoretically optimized using DFT/B3LYP/6-31G(d,p) methods for ground state, and compared with experimental values. Scaled theoretical vibrational frequencies are compared with experimental values. The UV-Vis results that experimen-tally obtained are compared with the calculated electronic properties such as HOMO and LUMO energies and the MEP are also investi-gated. The vibrational frequences has been studied by comparing the characteristic bands related to the functional groups of the compound and the ciprofloxacin. Thermal properties have been investigated with TGA. Biological study of the complex against Staphylococcus aer-ous, Escherichia coli, Candida Albicans, Bacillus Subtilis, Pseudomonas aeruginosa and Aspergillus Flavus showed very strong antibac-terial activity with MIC values ranging from 512 μg mL-1 to 1 μg mL-1. The optimized complex is docked to the 5J9B, 5BMM, 5HTG, 1ZUV, 4F0V and 4YNU.
Açıklama
Anahtar Kelimeler
Bilgisayar Bilimleri, Yazılım Mühendisliği, Mikrobiyoloji, Biyoteknoloji ve Uygulamalı Mikrobiyoloji, Biyokimya ve Moleküler Biyoloji, Malzeme Bilimleri, Biyomalzemeler
Kaynak
International journal of advances in engineering and pure sciences (Online)
WoS Q Değeri
Scopus Q Değeri
Cilt
32
Sayı
1
