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| Content Provider | IEEE Xplore Digital Library |
|---|---|
| Author | Roy, Sudeep Kumar, Akhil Provaznik, Ivo |
| Copyright Year | 2014 |
| Description | Author affiliation: Department of Biomedical Engineering, Faculty of Electrical Engineering and Communication, Brno University of Technology, Technická 12, 61200 Brno, Czech Republic (Roy, Sudeep) || Biotechnology Division, CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow - 226015, India (Kumar, Akhil) || International Clinical Research Center - Center of Biomedical Engineering, University Hospital Brno and Department of Biomedical Engineering, FEEC, Brno University of Technology, Brno, Czech Republic (Provaznik, Ivo) |
| Abstract | Motivation: 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. Results: Study reveals potent selective molecules that interact and form hydrogen bonds with amino acids Ser-6 and Lys-22 which are common to established melatonin inhibitors for MT-III. These include DMHMIO, MCA B and s27533 derivatives. The ADMET profiling was better with comparable interaction energy values. It includes properties like blood brain barrier, hepatotoxicity, druggability, mutagenicity and carcinogenicity. Molecular dynamics studies were performed to validate our findings. |
| Starting Page | 352 |
| Ending Page | 356 |
| File Size | 1225062 |
| Page Count | 5 |
| File Format | |
| ISBN | 9781479956692 |
| DOI | 10.1109/BIBM.2014.6999184 |
| Language | English |
| Publisher | Institute of Electrical and Electronics Engineers, Inc. (IEEE) |
| Publisher Date | 2014-11-02 |
| Publisher Place | United Kingdom |
| Access Restriction | Subscribed |
| Rights Holder | Institute of Electrical and Electronics Engineers, Inc. (IEEE) |
| Subject Keyword | Proteins Molecular Dynamics Inhibitors Hydrogen Amino acids Virtual Screening Metallothionein-III Compounds Alzheimer's disease ADMET |
| Content Type | Text |
| Resource Type | Article |
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