Publication detail

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.

Original 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

English 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

Type

conference paper

Language

en

Original Abstract

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.

English abstract

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.

Keywords

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

RIV year

2014

Released

04.11.2014

Publisher

IEEE

Location

Belfast, United Kingdom

ISBN

978-1-4799-5669-2

Book

Proceedings IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

Pages from

352

Pages to

356

Pages count

5

BibTex


@inproceedings{BUT110163,
  author="Sudeep {Roy} and Akhil {Kumar} and Ivo {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",
  annote="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.",
  address="IEEE",
  booktitle="Proceedings IEEE International Conference on Bioinformatics and Biomedicine (BIBM)",
  chapter="110163",
  howpublished="print",
  institution="IEEE",
  year="2014",
  month="november",
  pages="352--356",
  publisher="IEEE",
  type="conference paper"
}