Investigation of Structural, Spectral, Biological Activity of Monohydrous Dihydrogen Phosphate Salt of Ciprofloxacin: Computational and Molecular Docking Study

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dc.contributor.authorAycan, Tugba
dc.contributor.authorÖztürk, Filiz
dc.contributor.authorOzdemir, Nilgun
dc.contributor.authorPasaoglu, Hümeyra
dc.date.accessioned2025-03-23T19:08:37Z
dc.date.available2025-03-23T19:08:37Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractThe 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.
dc.identifier.doi10.7240/jeps.580978
dc.identifier.endpage51
dc.identifier.issn2636-8277
dc.identifier.issue1
dc.identifier.startpage42
dc.identifier.trdizinid387153
dc.identifier.urihttps://doi.org/10.7240/jeps.580978
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/387153
dc.identifier.urihttps://hdl.handle.net/11486/3153
dc.identifier.volume32
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofInternational journal of advances in engineering and pure sciences (Online)
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR_20250323
dc.subjectBilgisayar Bilimleri
dc.subjectYazılım Mühendisliği
dc.subjectMikrobiyoloji
dc.subjectBiyoteknoloji ve Uygulamalı Mikrobiyoloji
dc.subjectBiyokimya ve Moleküler Biyoloji
dc.subjectMalzeme Bilimleri
dc.subjectBiyomalzemeler
dc.titleInvestigation of Structural, Spectral, Biological Activity of Monohydrous Dihydrogen Phosphate Salt of Ciprofloxacin: Computational and Molecular Docking Study
dc.typeArticle

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