PMID- 35528693
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220510
IS  - 2046-2069 (Electronic)
IS  - 2046-2069 (Linking)
VI  - 9
IP  - 43
DP  - 2019 Aug 8
TI  - Application of a definitive screening design for the synthesis of a 
      charge-transfer complex of sparfloxacin with tetracyanoethylene: spectroscopic, 
      thermodynamic, kinetics, and DFT computational studies.
PG  - 24722-24732
LID - 10.1039/c9ra03141c [doi]
AB  - Herein, a spectrochemical approach was adopted to study the charge-transfer (CT) 
      complexation of sparfloxacin (SFX) with tetracyanoethylene (TCNE). In this study, 
      a three-level design of experiments (DOE) involving a definitive screening design 
      (DSD) was implemented. This is the first effort to operate this new category of 
      design to determine a pharmaceutical compound in its pure form and in 
      formulations. The proposed design allowed the establishment of a regression model 
      that described the relation between the factorial input and the response surface. 
      Moreover, two charge-transfer states (CTSs) were observed at 390 and 464 nm. The 
      DFT calculations conducted using B3LYP/6-31+G showed that SFX had several 
      donation sites (donor, D), whereas TCNE had two acceptor (A) sites. The two 
      states were influenced differently by the experimental conditions as per the 
      findings of the DSD analysis. In general, the diluting solvent had the largest 
      impact. Probability plots, histograms, individual value plots, residual plots as 
      well as analysis of variance (ANOVA) were delineated at the 95.0% confidence 
      interval (CI). A Job's plot showed that a 1 : 1 complex was formed. The results 
      were further confirmed using Benesi-Hildebrand plots. The proposed approach was 
      proved to be linear in the range of 10-90 mug mL(-1) SFX when the absorbance was 
      measured at 464 nm. Different set-ups were adopted for studying the reaction 
      kinetics. Analytical method performance was assessed following the ICH guiding 
      principles, and the results obtained were found to be satisfactory. Complex 
      formation was found to be an exothermic reaction.
CI  - This journal is (c) The Royal Society of Chemistry.
FAU - El-Shafie, Ahmed S
AU  - El-Shafie AS
AUID- ORCID: 0000-0002-5436-5924
AD  - Department of Chemistry and Earth Sciences, College of Arts and Sciences, Qatar 
      University Doha 2713 Qatar marwasaid@qu.edu.qa +974 4403 4651 +974 4403 4675.
FAU - Khashan, Areej W
AU  - Khashan AW
AD  - Department of Chemistry and Earth Sciences, College of Arts and Sciences, Qatar 
      University Doha 2713 Qatar marwasaid@qu.edu.qa +974 4403 4651 +974 4403 4675.
FAU - Hussein, Yasser H A
AU  - Hussein YHA
AD  - Department of Chemistry and Earth Sciences, College of Arts and Sciences, Qatar 
      University Doha 2713 Qatar marwasaid@qu.edu.qa +974 4403 4651 +974 4403 4675.
FAU - El-Azazy, Marwa
AU  - El-Azazy M
AUID- ORCID: 0000-0002-8522-2731
AD  - Department of Chemistry and Earth Sciences, College of Arts and Sciences, Qatar 
      University Doha 2713 Qatar marwasaid@qu.edu.qa +974 4403 4651 +974 4403 4675.
LA  - eng
PT  - Journal Article
DEP - 20190808
PL  - England
TA  - RSC Adv
JT  - RSC advances
JID - 101581657
PMC - PMC9069835
COIS- There are no conflicts to declare.
EDAT- 2019/08/08 00:00
MHDA- 2019/08/08 00:01
PMCR- 2019/08/08
CRDT- 2022/05/09 03:59
PHST- 2019/04/27 00:00 [received]
PHST- 2019/07/19 00:00 [accepted]
PHST- 2022/05/09 03:59 [entrez]
PHST- 2019/08/08 00:00 [pubmed]
PHST- 2019/08/08 00:01 [medline]
PHST- 2019/08/08 00:00 [pmc-release]
AID - c9ra03141c [pii]
AID - 10.1039/c9ra03141c [doi]
PST - epublish
SO  - RSC Adv. 2019 Aug 8;9(43):24722-24732. doi: 10.1039/c9ra03141c. eCollection 2019 
      Aug 8.