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Spatial relationships between the pharmacophores of endomorphin-2: a comparative study of stereoisomers

100%
Leitgeb B.
Open Chemistry
|
2012
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vol. 10
|
issue 6
1791-1798
EN
The spatial relationships between the pharmacophore elements were investigated in the case of four different stereoisomeric forms of opioid tetrapeptide, endomorphin-2, taking into account the L-D and cis-trans isomerisms. On the basis of distances and angles measured between the pharmacophoric points, a comparative analysis of conformational distributions was performed, applying a variety of distance-angle maps. The results obtained by this theoretical study indicated that the stereoisomers of endomorphin-2 could be distinguished from one another, based on the comparative analysis of distance-angle maps. Nevertheless, it could be concluded that this method proved to be suitable to examine the effects of L-D and cis-trans isomerisms on the spatial relationships of the pharmacophores of tetrapeptide. [...]
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DESIGN, SYNTHESIS AND BIOLOGICAL ESTIMATION OF INNOVATIVE PYRAZOLES AS ANTICANCER AGENTS TARGETING CDK2

86%
Ibrahim D. A., Radini I. A., KHIDRE R. E.
Acta Poloniae Pharmaceutica - Drug Research
|
2019
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vol. 76
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issue 3
453-468
EN
CDK2, which exhibits an indispensable role as an organizer of cell growth, is the powerfully studied protein Kinases objective of anticancer suppressors. The present study was dedicated to design (pharmacophore, docking, and binding energy) and to prepare an inspired derivatives of pyrazole and pyrazolo[1,5-d]pyrimidine as promising anticancer agents, which can act by targeting CDK2. The promising compounds were selected according to their fit-value and binding energy scores. The anticancer activity against MCF-7 was tested for the prepared compounds and compounds 2, 3b, and 7b showed expressive activity with IC50 1.75, 0.89 and 1.32 µM respectively. The CDK2 evaluation was carried out to estimate the efficiency of the prepared compounds as promising inhibitors. The results revealed that compound 3b with effective inhibitory activity against tumor growth and with its potent inhibition against the CDK2 enzyme with percent inhibition 86 would be a prospective anticancer agent. The prepared compounds with high biological activity could be used as lead inhibitors for the CDK2 kinase domain.
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