A semi-empirical method of absorption correction

North, A. C. T.; Phillips, David; Mathews, F.S.

doi:10.1107/s0567739468000707

Cited by 7,741 publications

(3,304 citation statements)

References 6 publications

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“…at position 2 of the heterocyclic skeleton and the 3-substituted aniline in position 4 (IC 50 ¼ 4.28 and 1.89 mM), were found 35 and 24 times lower than those of their 7-substituted analogs 1e,f. Surprisingly, molecules 1c and 1d, in which the carboxylic acid was moved to the pyrrolic adjacent carbon, were found to be much more active in their CK2 inhibitory activity, showing that its position on C3 was necessary for potent inhibition.…”

Section: Inhibition Of Human Ck2 Holoenzymementioning

confidence: 85%

“…For this purpose, inhibition was measured at final concentrations ranging from 0.01 to 30 mM in appropriate intervals. IC 50 were calculated from the resulting doseeresponse curves. Each value was determined at least in triplicate in independent experiments [42].…”

Section: Inhibition Of Human Ck2 Holoenzymementioning

confidence: 99%

“…The most promising compound, the 4-[(3-chlorophenyl)amino]pyrrolo[1,2-a]quinoxaline-3-carboxylic acid 1c inhibited human CK2 with an IC 50 of 49 nM. Substitution of the 3-chloroaniline by a 3-ethynylaniline in compound 1d led to a small decrease in the inhibitory activity (IC 50 …”

Section: Inhibition Of Human Ck2 Holoenzymementioning

confidence: 99%

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Synthesis and biological evaluation of novel substituted pyrrolo[1,2-a]quinoxaline derivatives as inhibitors of the human protein kinase CK2

Guillon¹,

Borgne²,

Rimbault³

et al. 2013

European Journal of Medicinal Chemistry

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a b s t r a c tHerein we describe the synthesis and properties of substituted phenylaminopyrrolo[1,2-a]quinoxalinecarboxylic acid derivatives as a novel class of potent inhibitors of the human protein kinase CK2. A set of 15 compounds was designed and synthesized using convenient and straightforward synthesis protocols. The compounds were tested for inhibition of human protein kinase CK2, which is a potential drug target for many diseases including inflammatory disorders and cancer. New inhibitors with IC 50 in the microand sub-micromolar range were identified. The most promising compound, the 4-[(3-chlorophenyl) amino]pyrrolo[1,2-a]quinoxaline-3-carboxylic acid 1c inhibited human CK2 with an IC 50 of 49 nM. Our findings indicate that pyrrolo[1,2-a]quinoxalines are a promising starting scaffold for further development and optimization of human protein kinase CK2 inhibitors.

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Section: Inhibition Of Human Ck2 Holoenzymementioning

confidence: 85%

Section: Inhibition Of Human Ck2 Holoenzymementioning

confidence: 99%

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Synthesis and biological evaluation of novel substituted pyrrolo[1,2-a]quinoxaline derivatives as inhibitors of the human protein kinase CK2

Guillon¹,

Borgne²,

Rimbault³

et al. 2013

European Journal of Medicinal Chemistry

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“…Examination of two standard reflections, monitored after every 50 reflections, showed no sign of crystal deterioration. Lorentz-polarization and ⌿-scan absorption corrections [30] were applied to the intensity data. The maximum and minimum transmission factors were 0.728 and 0.913.…”

Section: Instrumentation and Methodsmentioning

confidence: 99%

Self-Assembling of cytosine nucleoside into triply-bound dimers in acid Media. A comprehensive evaluation of proton-bound pyrimidine nucleosides by electrospray tandem mass spectrometry, X-rays diffractometry, and theoretical calculations

Armentano

Munno

Donna

et al. 2004

J. Am. Soc. Mass Spectrom.

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Electrospray tandem mass spectrometry (ESI-MS/MS) is used to evaluate the assembling of cytosine and thymine nucleosides in the gas phase, through the formation of hydrogen bonded supermolecules. Mixtures of cytidine analogues and homologues deliver in the gas phase proton-bound heterodimers stabilized by multiple interactions, as proven by the kinetics of their dissociation into the corresponding protonated monomers. Theoretical calculations, performed on initial structures of methylcytosine homodimers available in the literature, converged to a minimized structure whereby the two pyrimidine rings interact through the formation of three hydrogen bonds of similar energy. The crystallographic data here reported show the equivalency of the two interacting pyrimidines which is attributable to the presence of an inversion center. Thymine and uracil pyrimidyl nucleosides form, by ESI, gaseous proton-bound dimers. The kinetic of their dissociation into the related protonated monomers shows that the nucleobases are weekly interacting through a single hydrogen bond. The minimized structure of the protonated heterodimer formed by thymine and N-1-methylthymine confirmed the existence of mainly one hydrogen bond which links the two nucleobases through the O4 oxygens. No crystallographic data exists on thymine proton-bound species, nor have we been able to obtain these aggregates in the solid phase. The gaseous phase, under high vacuum conditions, seems therefore a suitable environment where vanishing structures produced by ESI can be studied with a good degree of approximation. (J Am Soc Mass Spectrom 2004, 15, 268Ϫ279)

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“…X-ray diffraction data were collected up to 1.0 A resolution. We applied a semi-empirical absorption correction devised by North et al [9], and the X-ray damage was corrected as a function of time.…”

mentioning

confidence: 99%

Interaction between the left‐handed Z‐DNA and polyamine The crystal structure of the d(CG)₃ and N‐(2‐aminoethyl)‐1,4‐diamino‐butane complex

et al. 1991

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A semi-empirical method of absorption correction

Cited by 7,741 publications

References 6 publications

Synthesis and biological evaluation of novel substituted pyrrolo[1,2-a]quinoxaline derivatives as inhibitors of the human protein kinase CK2

Synthesis and biological evaluation of novel substituted pyrrolo[1,2-a]quinoxaline derivatives as inhibitors of the human protein kinase CK2

Self-Assembling of cytosine nucleoside into triply-bound dimers in acid Media. A comprehensive evaluation of proton-bound pyrimidine nucleosides by electrospray tandem mass spectrometry, X-rays diffractometry, and theoretical calculations

Interaction between the left‐handed Z‐DNA and polyamine The crystal structure of the d(CG)₃ and N‐(2‐aminoethyl)‐1,4‐diamino‐butane complex

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A semi-empirical method of absorption correction

Cited by 7,741 publications

References 6 publications

Synthesis and biological evaluation of novel substituted pyrrolo[1,2-a]quinoxaline derivatives as inhibitors of the human protein kinase CK2

Synthesis and biological evaluation of novel substituted pyrrolo[1,2-a]quinoxaline derivatives as inhibitors of the human protein kinase CK2

Self-Assembling of cytosine nucleoside into triply-bound dimers in acid Media. A comprehensive evaluation of proton-bound pyrimidine nucleosides by electrospray tandem mass spectrometry, X-rays diffractometry, and theoretical calculations

Interaction between the left‐handed Z‐DNA and polyamine The crystal structure of the d(CG)3 and N‐(2‐aminoethyl)‐1,4‐diamino‐butane complex

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Interaction between the left‐handed Z‐DNA and polyamine The crystal structure of the d(CG)₃ and N‐(2‐aminoethyl)‐1,4‐diamino‐butane complex