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ADMET analysis
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The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non-covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool.
17p
dianmotminh02
03-05-2024
1
1
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Cancer is one of the leading cause of death worldwide that cause a burden for the health system and economic of both developed and developing countries. Tubulin is a wellknown biochemical target in the field of cancer drug discovery. The inhibition of tubulinmicrotubule dynamics would result in the mitosis during cell division, thus, killing the cancerous cells.
10p
viannee
02-08-2023
5
3
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A total of 63 newly synthesized compounds were screened in terms of PARP inhibition by cellular PARylation assay in the HeLa cell line. It was found that 19 compounds significantly inhibited the H2O2 -induced cellular PARylation. The chemosensitizer effect of these compounds in cancer cells treated with doxorubicin (doxo) was investigated. It was found that the combination of potent PARP inhibitors with doxo potentiated a cytotoxic effect, similar to that of olaparib.
26p
tudichquannguyet
29-11-2021
6
0
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Urease are responsible for several pathogenic states in human as well as in animals and its inhibition is utmost urgent. Clinically used drugs are associated with many side efects; recently several researchers have shown that flavonoids have good urease inhibition properties.
17p
vijiraiya2711
27-05-2020
12
1
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Neurodegenerative disorders follow numerous pathological ways concerning overexpression of monoamine oxidase and formation of reactive oxygen species. The computational design of the piperine derivatives has given the significant MAO inhibitors with considerable antioxidant potential.
16p
vijiraiya2711
27-05-2020
17
1
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Monoamine oxidase has been implicated in numerous neurological disorders. Although synthetic monoamine oxidase inhibitors (MAOI) have emerged with many side efects, the aspiration of natural based MAOI has greatly increased.
17p
vijiraiya2711
27-05-2020
25
2
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Colorectal cancer is one of the most commonly diagnosed malignancies are mainly initiated by the mutations in the wnt signalling proteins, viz., Adenomatous polyposis coli (APC), β-Catenin and glycogen synthase kinase 3 β (GSK-3 β). The present study focuses on molecular docking analysis of bioactive molecules isolated from Stoechospermum marginatum against wnt signalling proteins. Twelve bioactive molecules from S. marginatum were evaluated for their potential to interact with wnt signalling proteins. The biomolecules were screened for their in silico ADMET properties.
12p
nguathienthan2
19-12-2019
16
1
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Histone deacetylases (HDACs) are enzymes that act on histone proteins to remove the acetyl group and thereby regulate the chromatin state. HDACs act not only on histone protein but also nonhistone proteins that are key players in cellular processes such as the cell cycle, signal transduction, apoptosis, and more.
18p
nutifooddau
27-01-2019
22
1
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