scholarly journals The Unusual Fluorescence Quenching of Coumarin 314 by β-Cyclodextrin and the Effect of β-Cyclodextrin on its Binding with Calf Thymus DNA

2014 ◽  
Vol 67 (2) ◽  
pp. 256 ◽  
Author(s):  
Chandrasekaran Sowrirajan ◽  
Sameena Yousuf ◽  
Israel V. M. V. Enoch
Keyword(s):  
Fluorescence Quenching ◽  
Molecular Modelling ◽  
Nuclear Overhauser Effect ◽  
Calf Thymus Dna ◽  
Cyclodextrin Complex ◽  
Time Resolved ◽  
Calf Thymus ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Nuclear Overhauser

This paper discusses the binding of a laser dye, Coumarin 314 with β-cyclodextrin, studied mainly by UV-visible spectroscopy, 2D rotating-frame nuclear Overhauser effect spectroscopy (ROESY), steady-state spectroscopy and time-resolved fluorescence spectroscopy. The role of β-cyclodextrin on the binding of Coumarin 314 with calf thymus DNA was investigated. Coumarin 314 shows a hyperchromic shift of absorption and a quenching of fluorescence due to binding with β-cyclodextrin. The fluorescence quenching is non-linear and the reason for the non-linearity is discussed. The unusual fluorescence quenching on Coumarin 314–β-cyclodextrin binding is rationalised from the effect of acidity on absorption, fluorescence, and molecular modelling studies. Additional proof for the mode of binding is given by 2D ROESY. The capped and exposed portions of the Coumarin 314 molecule in the Coumarin 314–β-cyclodextrin complex when binding with calf thymus DNA were visualised based on spectral and molecular modelling studies.

Triazine–benzimidazole conjugates: synthesis, spectroscopic and molecular modelling studies for interaction with calf thymus DNA

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 14741-14750 ◽  
Author(s):  
Prinka Singla ◽  
Vijay Luxami ◽  
Kamaldeep Paul
Keyword(s):  
Molecular Modelling ◽  
Calf Thymus Dna ◽  
Secondary Amines ◽  
Calf Thymus ◽  
Primary And Secondary Amines ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Triazine–benzimidazole analogues with different substitutions of primary and secondary amines as well as aryl groups were synthesized and studied their interactions with calf thymus DNA.

The complexation of glucose and other monosaccharides with cyclodextrins

1997 ◽  
Vol 75 (1) ◽  
pp. 52-55 ◽  
Author(s):  
Frank Hacket ◽  
Jose-Miguel Coteron ◽  
Hans-Jörg Schneider ◽  
Vladimir P. Kazachenko
Keyword(s):  
Molecular Modelling ◽  
Equilibrium Constants ◽  
Association Constants ◽  
Cyclodextrin Complexes ◽  
Cyclodextrin Complex ◽  
Intermolecular Hydrogen Bonds ◽  
Calorimetric Measurements ◽  
Computer Aided ◽  
Molecular Modelling Studies ◽  
Modelling Studies

Equilibrium constants of complexes between β-cyclodextrin and glucose, galactose, or mannose have been determined by fluorometric competition titrations in water to be as low as K = 1 – 0.5 M−1, in sharp contrast to recently published values for glucose around K = 400 M–1. The pentoses ribose, xylose, and arabinose show association constants between 6.3 and 1.5 M−1, in agreement with published values. Preliminary computer-aided molecular modelling studies suggest that the small values observed for the hexoses are not due to steric hindrance of an intracavity inclusion but to a smaller number of intermolecular hydrogen bonds and to some strain as a result of cyclodextrin deformation. Calorimetric measurements of the glucose–β-cyclodextrin complex show, again in contradiction with the literature, an endothermic reaction, or a free enthalpy value close to zero. Key words: cyclodextrin complexes, sugar complexation, glucose complexation, calorimetry, computer-aided molecular modelling.

scholarly journals N.m.r. and molecular-modelling studies of the solution conformation of heparin

1993 ◽  
Vol 293 (3) ◽  
pp. 849-858 ◽  
Author(s):  
B Mulloy ◽  
M J Forster ◽  
C Jones ◽  
D B Davies
Keyword(s):  
Molecular Modelling ◽  
Relaxation Times ◽  
Lattice Relaxation ◽  
Spin Lattice Relaxation ◽  
Spin Lattice ◽  
Conformational Energy Calculations ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Modelling Techniques ◽  
Nuclear Overhauser

The solution conformations of heparin and de-N-sulphated, re-N-acetylated heparin have been determined by a combination of n.m.r. spectroscopic and molecular-modelling techniques. The 1H- and 13C-n.m.r. spectra of these polysaccharides have been assigned. Observed 1H-1H nuclear Overhauser enhancements (n.O.e.s) have been simulated using the program NOEMOL [Forster, Jones and Mulloy (1989) J. Mol. Graph. 7, 196-201] for molecular models derived from conformational-energy calculations; correlation times for the simulations were chosen to fit experimentally determined 13C spin-lattice relaxation times. In order to achieve good agreement between calculated and observed 1H-1H n.O.e.s it was necessary to assume that the reorientational motion of the polysaccharide molecules was not isotropic, but was that of a symmetric top. The resulting model of heparin in solution is similar to that determined in the fibrous state by X-ray-diffraction techniques [Nieduszynski, Gardner and Atkins (1977) Am. Chem. Soc. Symp. Ser. 48, 73-80].

Multi-spectroscopic and molecular modelling studies on the interaction of esculetin with calf thymus DNA

2015 ◽  
Vol 11 (2) ◽  
pp. 522-531 ◽  
Author(s):  
Tarique Sarwar ◽  
Mohammed Amir Husain ◽  
Sayeed Ur Rehman ◽  
Hassan Mubarak Ishqi ◽  
Mohammad Tabish
Keyword(s):  
Molecular Modelling ◽  
In Silico ◽  
Minor Groove ◽  
Minor Groove Binding ◽  
Groove Binding ◽  
Calf Thymus ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Ct Dna

Minor groove binding of esculetin with Ct-DNA was established by a series of in vitro experiments and in silico analyses.

scholarly journals Effect of Moderate UVC Irradiation on Bovine Serum Albumin and Complex with Antimetabolite 5-Fluorouracil: Fluorescence Spectroscopic and Molecular Modelling Studies

2015 ◽  
Vol 2015 ◽  
pp. 1-12 ◽  
Author(s):  
Shanmugavel Chinnathambi ◽  
Subramani Karthikeyan ◽  
Devadasan Velmurugan ◽  
Nobutaka Hanagata ◽  
Prakasarao Aruna ◽  
...  
Keyword(s):  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Molecular Modelling ◽  
Bovine Serum ◽  
Spectroscopic Techniques ◽  
Time Resolved ◽  
Vis Spectroscopy ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
The Stability

The interaction of antimetabolite 5-fluorouracil (5FU) with bovine serum albumin (BSA) under UVC (253.7 nm) irradiation was investigated in the present study using UV-Vis spectroscopy, steady state/time resolved fluorescence spectroscopic techniques. The stability of protein was found to be very strong when BSA gets bind to 5FU and moreover it is compared with the free BSA under UVC irradiation. From the fluorescence spectroscopic study, the stability of the complex was found to acquire 2-fold stronger than free protein. From the molecular modelling studies, we came to know the hydrogen bonds between BSA and antimetabolite 5FU are strong, up to 70.4 J/m2 under UVC irradiation.

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