Detail publikačního výsledku

Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecule based inhibitors against metallothionein-III to study Alzheimer's disease

ROY, S.; KUMAR, A.; PROVAZNÍK, I.

Originální název

Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecule based inhibitors against metallothionein-III to study Alzheimer's disease

Anglický název

Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecule based inhibitors against metallothionein-III to study Alzheimer's disease

Druh

Stať ve sborníku v databázi WoS či Scopus

Originální abstrakt

Metallothionein-III (MT-III) displays neuro-inhibitory activity and is involved in the repair of neuronal damage. An altered expression level of MT-III suggests that it could be a mitigating factor in Alzheimer's disease (AD) neuronal dysfunction. Currently there are limited marketed drugs available against MT-III. The inhibitors are mostly pseudo-peptide based with limited ADMET. In our present study, available database InterBioScreen (natural compounds) was screened out for MT-III. Pharmacodynamics and pharmacokinetic studies were performed. Molecular docking and simulations of top hit molecules were performed to study complex stability.

Anglický abstrakt

Metallothionein-III (MT-III) displays neuro-inhibitory activity and is involved in the repair of neuronal damage. An altered expression level of MT-III suggests that it could be a mitigating factor in Alzheimer's disease (AD) neuronal dysfunction. Currently there are limited marketed drugs available against MT-III. The inhibitors are mostly pseudo-peptide based with limited ADMET. In our present study, available database InterBioScreen (natural compounds) was screened out for MT-III. Pharmacodynamics and pharmacokinetic studies were performed. Molecular docking and simulations of top hit molecules were performed to study complex stability.

Klíčová slova

Alzheimer's disease, Metallothionein-III, Virtual Screening, ADMET, Molecular Dynamics

Klíčová slova v angličtině

Alzheimer's disease, Metallothionein-III, Virtual Screening, ADMET, Molecular Dynamics

Autoři

ROY, S.; KUMAR, A.; PROVAZNÍK, I.

Rok RIV

2015

Vydáno

04.11.2014

Nakladatel

IEEE

Místo

Belfast, United Kingdom

ISBN

978-1-4799-5669-2

Kniha

Proceedings IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

Strany od

352

Strany do

356

Strany počet

5

BibTex

@inproceedings{BUT110163,
  author="Sudeep {Roy} and Akhil {Kumar} and Valentýna {Provazník}",
  title="Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecule based inhibitors against metallothionein-III to study Alzheimer's disease",
  booktitle="Proceedings IEEE International Conference on Bioinformatics and Biomedicine (BIBM)",
  year="2014",
  pages="352--356",
  publisher="IEEE",
  address="Belfast, United Kingdom",
  isbn="978-1-4799-5669-2"
}