Study of mechanisms of some caffeine biological effects via computer simulation of its interactions with DNA fragments

Deriabina, A.; Grokhlina, T. I.; Polteva, Nina; Gonzalez, Emmanuel A.; Poltev, V. I.

doi:10.1016/j.theochem.2006.02.027

Cited by 8 publications

(8 citation statements)

References 13 publications

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“…The main mechanism of action of caffeine is associated with the regulation of intracellular cAMP (cyclic adenosine monophosphate) levels, which is directly related to the change of calcium level in the cell. In addition, the effect of caffeine leads to a change in the conformation of the DNA molecule by embedding instead of or between the bases [5]. Our results are in a good agreement with known effects, for instance, caffeine cause mutagenic effects [6], and by violation of DNA repair induce accelerated aging [7].…”

Section: Discussionsupporting

confidence: 86%

Mutations rate in different lines of drosophila melanogaster after the treatment with caffeine and He-Ne laser radiation

2018

Photobiology and Photomedicine

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The frequency of dominant lethal mutations (DLM) after combined effect of caffeine (1,3,7-trimethylxan- thine) and helium-neon laser radiation in Drosophila has been studied. Caffeine is a natural substance which is presented in many drinks, widely applied in medicine and reveals moderately toxic action and some mutagen- icity/genotoxicity effects; red laser radiation is applied in medicine and can disrupt the processes of DNA and RNA biosynthesis. The aim of this work was to study the characteristics of the mutation process in Drosophila melanogaster under the influence of caffeine and red laser radiation, depending on the genotype. We used wild type Drosophila melanogaster stocks Canton-S (C-S) and Oregon (Or), carrying an ebony mutation, respectively: ebonyC-S and ebonyOr; and mutant stock ebony. Control flies were grown in standard conditions, and in experiments with caffeine it was added in culture medium in concentration 0.5 mg/ml. Vir- gin flies were exposed to a helium-neon laser light (wavelength of 632,8 nm) with a surface power density of 0.03 mW/cm2, the exposure time was 5 minutes. The influence of caffeine causes an increase in the frequency of early DLM on 40 % in mutant line ebony, and on 70.5 % in the line ebonyC-S. Irradiation by light of helium-neon laser either reduces the incidence DLM, or has no effect in all lines used in this work. The simultaneous effect of two external factors induces diverse answers in different genotypes: it increases early DLM in line C-S and early and late DLM in line ebony; but has no effect in lines ebonyOr and ebonyC-S. The two-way analysis ANOVA F-test showed that the DLM frequency dependence impact of external factors is characterized by F= 3.87; of genotype F= 5.14; of the combined effects of genotype and external factors F = 5.69. The power of influence of external factors — 8.1 %; of genotype 6.9 %; and of the combined effects of the genotype and two external factors studied — 31.4 %. Conclusions. Irradiation with laser light had no mutagenic effect on Drosophila, and even revealed anti- mutagenic effect. Caffeine induced the DLM increase, but the combined caffeine and laser light impact increased DLM rate in line ebony and not influenced it in lines: ebonyOr and ebonyC-S.

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Section: Discussionsupporting

confidence: 86%

Mutations rate in different lines of drosophila melanogaster after the treatment with caffeine and He-Ne laser radiation

2018

Photobiology and Photomedicine

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“…Earlier we considered the molecular mechanisms of CAF interactions with DNA fragments in relation to its “lateral” action on genetic processes (e.g. 8, 9 and references therein). This work is devoted to our preliminary attempts to understand the principal action of this compound with rather simple (see Fig.…”

Section: Introductionmentioning

confidence: 99%

“…The coefficients A ij , B ij , A ij (10) , and B ij (10) are adjustable parameters, whose numerical values are the same as in our recent papers (e.g. 8, 9, 19). The energy is calculated and minimized as a function of variables, describing mutual position of CAF and peptide, rotations of CAF methyl groups around the bonds connecting them to the purine ring, and rotations around single bonds in amino acid residues.…”

Section: Introductionmentioning

confidence: 99%

Computational study of the molecular mechanisms of caffeine action: Caffeine complexes with adenosine receptors

Poltev

Rodriguez

Grokhlina

et al. 2009

Int J of Quantum Chemistry

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ABSTRACT:To understand the molecular basis of the principal biological action of the caffeine (CAF), the molecular mechanics calculations of possible complexes between CAF and the fragments of human A 1 adenosine receptor were performed. The fragments were selected after considerations of the CAF molecular structure and its possible interactions, as well as after an analysis of the extensive bibliography on the structure, biological role, site-directed mutagenesis, and the modeling of the adenosine receptors. The minimum energy configurations of these complexes were obtained using two different computer programs with different force fields. The most favorable configurations correspond to the formation of two hydrogen bonds between the CAF molecule and hydrophilic amino acid residues of the fragments of transmembrane domains of the receptor. These configurations are supposed to contribute to CAF blocking of the adenosine receptors. They will be used later for the construction of model CAF complexes with two transmembrane domains simultaneously.

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“…There is currently a growing demand for lower DLs or in vivo direct assays in the skin and in neuroscientific processes. Thus, in this study, we prepared DNA immobilized (Ly 2005) on a carbon nanotube paste (Erdem and Ozsoz 2001) electrode, whose DNA structure can be used in bio-assay (Dovbeshko et al 2003), drug evaluation (Wang and Kawde 2002), DNA damage (Mello et al 2006), as well as having a very specific interaction of caffeine-DNA energy level (-6.6 kcal/mol, N9-G6 0 caffeine-DNA H bond) (Deriabina et al 2006), whose bonding energy was found in 1.6 V peak potential as shown in Figs. 1a and 3b.…”

Section: Introductionmentioning

confidence: 99%

Voltammetric Bioassay of Caffeine using Sensor Implant

Lee

Jung

2009

Neuromol Med

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In this article, we examined the performance of the voltammetric assay of caffeine using DNA immobilized onto a carbon nanotube paste electrode (DPE) and compared it with that of an ordinary carbon nanotube paste electrode (PE). Under optimal conditions, the working ranges for caffeine were from 0.1 to 12 mg l(-1) (for DPE) and 30-230 mg l(-1) (for PE). Detection limits (DLs) of 0.068 mg l(-1) (3.50 x 10(-7) M) DPE and 9.94 mg l(-1) (5.12 x 10(-5) M) PE were obtained and the relative standard deviation at the caffeine concentration of 5.0 mg l(-1) was 0.064% (n = 15) DPE under optimum conditions. The sensor could be implanted in a leaf skin or animal brain cell, which can then be interfaced with an electrochemical workstation. It can be used in real-time in vivo caffeine analysis in a live cell or leaf skin.

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Study of mechanisms of some caffeine biological effects via computer simulation of its interactions with DNA fragments

Cited by 8 publications

References 13 publications

Mutations rate in different lines of drosophila melanogaster after the treatment with caffeine and He-Ne laser radiation

Mutations rate in different lines of drosophila melanogaster after the treatment with caffeine and He-Ne laser radiation

Computational study of the molecular mechanisms of caffeine action: Caffeine complexes with adenosine receptors

Voltammetric Bioassay of Caffeine using Sensor Implant

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