Spectroscopic and molecular docking studies on chlorambucil interaction with DNA

Charak, Sonika; Shandilya, Manish; Tyagi, Gunjan; Mehrotra, Ranjana

doi:10.1016/j.ijbiomac.2012.06.012

Cited by 56 publications

(24 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The bands at position 1609 cm À1 and 1489 cm À1 correspond to vibrations of adenine (A) and cytosine (C). In addition, the asymmetric and symmetric phosphate stretching vibrations locate at 1221 and 1087 cm À1 , respectively [49].…”

Section: Discussionmentioning

confidence: 99%

Intercalation binding of food antioxidant butylated hydroxyanisole to calf thymus DNA

Wang

Zhang

Pan

et al. 2014

Journal of Photochemistry and Photobiology B: Biology

View full text Add to dashboard Cite

Section: Discussionmentioning

confidence: 99%

Intercalation binding of food antioxidant butylated hydroxyanisole to calf thymus DNA

Wang

Zhang

Pan

et al. 2014

Journal of Photochemistry and Photobiology B: Biology

View full text Add to dashboard Cite

“…The binding efficacy/activity of these three xanthines with DNA was ascertained at varying drug concentrations in P/D ratios (P/D 0.8, 1.0, 3.0 and 6.0), where the binding constants were obtained as reported [37], [38]. In order to calculate the binding constant (K) for the DNA – methylxanthines (theophylline or theobromine or caffeine) complex, it is alleged that DNA-methylxanthines complex forms in a ratio of 1∶1, based on this the following equations can be established.The equilibrium constant is known from Equation (2) can be written aswhere the C DM , C D , and C M are the analytical concentrations of DNA-methylxanthines complex, DNA and methylxanthines (theophylline or theobromine or caffeine) respectively.…”

Section: Methodsmentioning

confidence: 99%

Spectral Analysis of Naturally Occurring Methylxanthines (Theophylline, Theobromine and Caffeine) Binding with DNA

et al. 2012

View full text Add to dashboard Cite

Nucleic acids exist in a dynamic equilibrium with a number of molecules that constantly interact with them and regulate the cellular activities. The inherent nature of the structure and conformational integrity of these macromolecules can lead to altered biological activity through proper targeting of nucleic acids binding ligands or drug molecules. We studied the interaction of naturally occurring methylxanthines such as theophylline, theobromine and caffeine with DNA, using UV absorption and Fourier transform infrared (FTIR) spectroscopic methods, and especially monitored their binding affinity in the presence of Mg2+ and during helix-coil transitions of DNA by temperature (Tm) or pH melting profiles. The study indicates that all these molecules effectively bind to DNA in a dose dependent manner. The overall binding constants of DNA-theophylline = 3.5×103 M−1, DNA-theobromine = 1.1×103 M−1, and DNA-Caffeine = 3.8×103 M−1. On the other hand Tm/pH melting profiles showed 24–35% of enhanced binding activity of methylxanthines during helix-coil transitions of DNA rather than to its native double helical structure. The FTIR analysis divulged that theophylline, theobromine and caffeine interact with all the base pairs of DNA (A-T; G-C) and phosphate group through hydrogen bond (H-bond) interaction. In the presence of Mg2+, methylxanthines altered the structure of DNA from B to A-family. However, the B-family structure of DNA remained unaltered in DNA-methylxanthines complexes or in the absence of Mg2+. The spectral analyses indicated the order of binding affinity as “caffeine≥theophylline>theobromine” to the native double helical DNA, and “theophylline≥theobromine>caffeine to the denatured form of DNA and in the presence of divalent metal ions.

show abstract

“…It plays a more and more important role in drug discovery and development. [5][6][7][8] In this work, the molecular docking of MMI with DNA was carried out using Autodock 4.0 in order to further clarify the binding mode of MMI on DNA and the binding structure of DNA-MMI complex.…”

Section: Molecular Dockingmentioning

confidence: 99%

Spectral, electrochemical, and molecular docking evaluation of the interaction of the anti-hyperthyroid drug methimazole with DNA

Dorraji

Jalali

2015

Can. J. Chem.

View full text Add to dashboard Cite

The interaction of native calf thymus DNA with the anti-hyperthyroid drug, methimazole, was investigated by different spectroscopic (UV/Vis spectrophotometry, spectroflourimetry and circular dichroism), electrochemical (cyclic voltammetry and chronoamperometry) methods and molecular docking calculations. The binding constant (K b ) was obtained from spectrophotometric method to be 9.67 × 10 3 L mol -1 ; comparable to that of groove binding molecules. The binding mode was further investigated by following the competition between Hoechst 33258 and methimazole for DNA grooves by spectrofluorimetry. Consistent results were obtained from all experimental methods used in this study. Finally, theoretical calculations using molecular docking method confirmed the experimental results.

show abstract

Spectroscopic and molecular docking studies on chlorambucil interaction with DNA

Cited by 56 publications

References 42 publications

Intercalation binding of food antioxidant butylated hydroxyanisole to calf thymus DNA

Intercalation binding of food antioxidant butylated hydroxyanisole to calf thymus DNA

Spectral Analysis of Naturally Occurring Methylxanthines (Theophylline, Theobromine and Caffeine) Binding with DNA

Spectral, electrochemical, and molecular docking evaluation of the interaction of the anti-hyperthyroid drug methimazole with DNA

Contact Info

Product

Resources

About