Detail publikace

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

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

Jazyk

en

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.

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"
}