Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold-Reference-Cited by-同舟云学术

Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold

Published:2023-01-19 Issue:1 Volume:11 Page:
ISSN:2193-9616
Container-title:In Silico Pharmacology
language:en
Short-container-title:In Silico Pharmacol.

Author:

Mettai Merzaka,Daoud Ismail,Mesli Fouzia,Kenouche Samir,Melkemi Nadjib,Kherachi Rania,Belkadi Ahlem

Publisher

Springer Science and Business Media LLC

Subject

General Medicine

Link

https://link.springer.com/content/pdf/10.1007/s40203-023-00139-3.pdf

Reference90 articles.

1. Abdullah R, Basak I, Patil KS, Alves G, Larsen JP, Møller SG (2015) Parkinson’s disease and age: the obvious but largely unexplored link. Exp Gerontol 68:33–38. https://doi.org/10.1016/j.exger.2014.09.014

2. Anighoro A, Bajorath J, Rastelli G (2014) Polypharmacology: challenges and opportunities in drug discovery. J Med Chem 57:7874–7887

3. Azam F, Abodabos HS, Taban IM, Rfieda AR, Mahmood D, Anwar MJ, Khan S, Sizochenko N, Poli G, Tuccinardi T, Ali HI (2019) Rutin as promising drug for the treatment of Parkinson’s disease: an assessment of MAO-B inhibitory potential by docking, molecular dynamics and DFT studies. Mol Simul 45(18):1563–1571. https://doi.org/10.1080/08927022.2019.1662003

4. Bajda M, Więckowska A, Hebda M, Guzior N, Sotriffer CA, Malawska B (2013) Structure-based search for new inhibitors of cholinesterases. Int J Mol Sci 14(3):5608–5632. https://doi.org/10.3390/ijms14035608

5. Banerjee P, Eckert AO, Schrey AK (2018a) ProTox-II: a webserver for the prediction of toxicity of chemicals. Nucleic Acids Res 46(W1):W257–W263. https://doi.org/10.1093/nar/gky318

Cited by 6 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. In silico Discovery of Dual Ligands Targeting MAO-B and AA2AR from African Natural Products Using Pharmacophore Modelling, Molecular Docking, and Molecular Dynamics Simulations;Chemistry Africa;2024-09-09

2. Comprehensive evaluation of Ixoroside: An iridoid glycoside from Nepeta aristata and N. baytopii , assessing antioxidant, antimicrobial, enzyme inhibitory, DNA protective properties, with computational and pharmacokinetic analyses;Journal of Biologically Active Products from Nature;2024-05-03

3. Isolation, characterization and evaluation of oxypeucedanin and osthol from local endemic Prangos aricakensis Behçet and Yapar root as antioxidant, enzyme inhibitory, antibacterial and DNA protection: molecular docking and DFT approaches;Journal of Biomolecular Structure and Dynamics;2024-01-12

4. In Silico Approaches for the Study of New Anti-Parkinson’s Agents;ECSOC 2023;2023-11-15

5. Neuroprotective upshot of isorhoifolin flavonoid of Gmelina asiatica for multitargeted approach in Alzheimer's disease: Exploration through in-silico studies;2023-10-09