- Title
- Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)
- Creator
- Mohammad, Taj, Khan, Faez I, Lobb, Kevin A, Islam, Asimul, Ahmad, Faizan, Hassan, M Imtaiyaz
- Subject
- To be catalogued
- Date
- 2019
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/447159
- Identifier
- vital:74588
- Identifier
- xlink:href="https://doi.org/10.1080/07391102.2018.1468282"
- Description
- Microtubule affinity-regulating kinase 4 (MARK4) has recently been identified as a potential drug target for several complex diseases including cancer, diabetes and neurodegenerative disorders. Inhibition of MARK4 activity is an appealing therapeutic option to treat such diseases. Here, we have performed structure-based virtual high-throughput screening of 100,000 naturally occurring compounds from ZINC database against MARK4 to find its potential inhibitors. The resulted hits were selected, based on the binding affinities, docking scores and selectivity. Further, binding energy calculation, Lipinski filtration and ADMET prediction were carried out to find safe and better hits against MARK4. Best 10 compounds bearing high specificity and binding efficiency were selected, and their binding pattern to MARK4 was analyzed in detail. Finally, 100 ns molecular dynamics simulation was performed to evaluate; the dynamics stability of MARK4-compound complex. In conclusion, these selected natural compounds from ZINC database might be potential leads against MARK4, and can further be exploited in drug design and development for associated diseases.
- Format
- computer, online resource, application/pdf, 1 online resource (17 pages), pdf
- Publisher
- Taylor and Francis
- Language
- English
- Relation
- Journal of Biomolecular Structure and Dynamics, Mohammad, T., Khan, F.I., Lobb, K.A., Islam, A., Ahmad, F. and Hassan, M.I., 2019. Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4). Journal of Biomolecular Structure and Dynamics, 37(7), pp.1813-1829, Journal of Biomolecular Structure and Dynamics volume 37 number 7 p. 1813 2019 1538-0254
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the Taylor and Francis Online Terms and Conditions Statement (https://www.tandfonline.com/terms-and-conditions)
- Rights
- Closed Access
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- Visitors: 79
- Downloads: 2
Collections
Lobb, Kevin Allan (Assoc Prof)
RU Department of Chemistry
SDG 03. Good Health and Well-Being
| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details | SOURCE1 | Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4).pdf | 707 KB | Adobe Acrobat PDF | View Details |