TY  - JOUR
T1  - Investigation of Structural, Spectral, Biological Activity of Monohydrous Dihydrogen Phosphate Salt of Ciprofloxacin: Computational and Molecular Docking Study
TT  - Siprofloksasinin Monohidröz Dihidrojen Fosfat Tuzunun Yapısal, Spektral, Biyolojik aktivitesinin araştırılması: Hesaplamalı ve Moleküler Yerleştirme Çalışması
AU  - Aycan, Tuğba
AU  - Öztürk, Filiz
AU  - Özdemir, Nilgün
AU  - Paşaoğlu, Hümeyra
PY  - 2020
DA  - March
DO  - 10.7240/jeps.580978
JF  - International Journal of Advances in Engineering and Pure Sciences
JO  - JEPS
PB  - Marmara University
WT  - DergiPark
SN  - 2636-8277
SP  - 42
EP  - 51
VL  - 32
IS  - 1
LA  - en
AB  - The present studydescribes the synthesis, spectroscopic and biological activity of MonohydrousDihydrogen Phosphate Salt of Ciprofloxacin (MDPSC). The asymmetrical part ofthe unit cell contains one ciprofloxacin cation, one dihydrogen phosphate anionand one water molecule.The techniques used for the characterization are single crystal X-raydiffraction and spectroscopic method (IR, UV) and thermal analysis. The molecular structure was theoretically optimized usingDFT/B3LYP/6-31G(d,p) methods for ground state, and compared with experimentalvalues. Scaled theoretical vibrational frequencies are compared withexperimental values. The UV-Vis results that experimentally obtained arecompared with the calculated electronic properties such as HOMO and LUMOenergies and the MEP are also investigated. The vibrational frequences has beenstudied by comparing the characteristic bands related to the functional groupsof the compound and the ciprofloxacin. Thermal properties have beeninvestigated with TGA. Biological study of the complex against Staphylococcusaerous, Escherichia coli, Candida Albicans, Bacillus Subtilis, Pseudomonasaeruginosa and Aspergillus Flavus showed very strong antibacterialactivity 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.
KW  - Ciprofloxacin
KW  - X-ray diffraction
KW  - Spectral analysis
KW  - Antimicrobial activity
KW  - Molecular Modelling
N2  - Bu çalışma, Siprofloksasinin Monohidöz Dihidrojen Fosfat Tuzunun (MDPSC)sentezini, spektroskopik ve biyolojik aktivitesini açıklar. Birim hücreninasimetrik kısmı bir siprofloksasin katyonu, bir dihidrojen fosfat anyonu ve birsu molekülü içerir. Karakterizasyon için kullanılan teknikler, tek kristalli X-ışınıkırınımı ve spektroskopik yöntem (IR, UV) ve termal analizdir. Moleküler yapıteorik olarak taban durumu için DFT/B3LYP/6-31G(d, p) yöntemleri kullanılarak optimizeedildi ve deneysel değerlerle karşılaştırıldı. Ölçekli teorik titreşimfrekansları deneysel değerlerle karşılaştırıldı. Deneysel olarak elde edilenUV-Vis sonuçları, HOMO ve LUMO enerjileri ve MEP gibi hesaplanan elektroniközelliklerle karşılaştırıldı. Titreşim frekansları, bileşiğin vesiprofloksasinin fonksiyonel gruplarıyla ilgili karakteristik bantlarınkarşılaştırılmasıyla çalışılmıştır. TGA ile termal özellikler incelenmiştir.Kompleksin Staphylococcus aerous, Escherichia coli, Candida Albicans, BacillusSubtilis, Pseudomonas aeruginosa ve Aspergillus Flavus'a karşı yapılanbiyolojik çalışma, MIC değerleri 512 µg mL-1 ila 1 µg mL-1arasında değişen çok güçlü bir antibakteriyel aktivite göstermiştir. Optimizeedilmiş kompleks, 5J9B, 5BMM, 5HTG, 1ZUV, 4F0V ve 4YNU’ya yerleştirilmiştir.
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UR  - https://doi.org/10.7240/jeps.580978
L1  - https://dergipark.org.tr/en/download/article-file/881634
ER  -