Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein

Year : 2023 | Volume :01 | Issue : 02 | Page : 07-19
By

Sakshi Chaudhary

Samiksha Bhor

  1. Student University Institute of Biotechnology, Chandigarh University Punjab India
  2. Bioinformatics Associate Department of Biotechnology, Bionome Karnataka India

Abstract

Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline molecules, acetylcholinesterase is an enzyme that could potentially be the target of future Alzheimer’s disease treatments. Methods: In the current research, findings of an in-silico study were examined or developing a novel remedy to combat AD. IMPPAT database was employed to retrieve the phytocompounds from Salix alba. Then the chosen molecules were screened on SwissADME for drug-likeness. Pyrx software was used for the final screening, which revealed the binding affinity between the ligands and the 1b41 target protein. 3d and 2d interactions were examined using Biovia and ligplus respectively. Results: Potential drug candidates for blocking the acetylcholinesterase enzyme include amentoflavone, astragalin, fragile, and salidroside. Conclusion: According to Lipinski’s parameters, none of the compounds are violated (amentoflavone, astragalin, fragile, and salidroside), rendering them all suitable for inhibition activities against the AChE enzyme in AD.

Keywords: Salix alba, Alzheimer’s disease, Acetylcholine, Acetylcholinesterase, Molecular docking, ADME analysis, Lipinski rule of 5

[This article belongs to International Journal of Genetic Modifications and Recombinations(ijgmr)]

How to cite this article: Sakshi Chaudhary, Samiksha Bhor. Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein. International Journal of Genetic Modifications and Recombinations. 2023; 01(02):07-19.
How to cite this URL: Sakshi Chaudhary, Samiksha Bhor. Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein. International Journal of Genetic Modifications and Recombinations. 2023; 01(02):07-19. Available from: https://journals.stmjournals.com/ijgmr/article=2023/view=120497

Browse Figures

References

  1. Knopman, D. S., Amieva, H., Petersen, R. C., Chételat, G., Holtzman, D. M., Hyman, B. T., Nixon, R. A., & Jones, D. T. (2021). Alzheimer disease. Nature reviews. Disease primers, 7(1), 33. https://doi.org/10.1038/s41572-021-00269-y
  2. Tarawneh, R., & Holtzman, D. M. (2012). The clinical problem of symptomatic Alzheimer disease and mild cognitive impairment. Cold Spring Harbor perspectives in medicine, 2(5), a006148. https://doi.org/10.1101/cshperspect.a006148
  3. Katzman, R., & Saitoh, T. (1991). Advances in Alzheimer’s disease. FASEB journal: official publication of the Federation of American Societies for Experimental Biology, 5(3), 278–286.
  4. Apostolova, L. G., Green, A. E., Babakchanian, S., Hwang, K. S., Chou, Y. Y., Toga, A. W., & Thompson, P. M. (2012). Hippocampal atrophy and ventricular enlargement in normal aging, mild cognitive impairment (MCI), and Alzheimer Disease. Alzheimer disease and associated disorders, 26(1), 17–27. https://doi.org/10.1097/WAD.0b013e3182163b62
  5. 2012 Alzheimer’s disease facts and figures. (2012). Alzheimer’s & Dementia, 8(2), 131–168. https://doi.org/10.1016/j.jalz.2012.02.001
  6. Breijyeh, Z., & Karaman, R. (2020). Comprehensive Review on Alzheimer’s Disease: Causes and Treatment. Molecules (Basel, Switzerland), 25(24), 5789. https://doi.org/10.3390/molecules25245789
  7. Wainaina, M. N., Chen, Z., & Zhong, C. (2014). Environmental factors in the development and progression of late-onset Alzheimer’s disease. Neuroscience bulletin, 30(2), 253–270. https://doi.org/10.1007/s12264-013-1425-9
  8. Ma, C., Hong, F., & Yang, S. (2022). Amyloidosis in Alzheimer’s Disease: Pathogeny, Etiology, and Related Therapeutic Directions. Molecules (Basel, Switzerland), 27(4), 1210. https://doi.org/10.3390/molecules27041210
  9. Jack, C. R., Jr, Bennett, D. A., Blennow, K., Carrillo, M. C., Dunn, B., Haeberlein, S. B., Holtzman, D. M., Jagust, W., Jessen, F., Karlawish, J., Liu, E., Molinuevo, J. L., Montine, T., Phelps, C., Rankin, K. P., Rowe, C. C., Scheltens, P., Siemers, E., Snyder, H. M., Sperling, R., … Contributors (2018). NIA-AA Research Framework: Toward a biological definition of Alzheimer’s disease. Alzheimer’s & dementia: the journal of the Alzheimer’s Association, 14(4), 535–562. https://doi.org/10.1016/j.jalz.2018.02.018
  10. Ellison, J. (2021, July 6). Tau Protein and Alzheimer’s Disease: What’s the Connection? | BrightFocus Foundation. Www.brightfocus.org. https://www.brightfocus.org/alzheimers/
    article/tau-protein-and-alzheimers-disease-whats-connection
  11. Soeda, Y., & Takashima, A. (2020). New Insights Into Drug Discovery Targeting Tau Protein. Frontiers in Molecular Neuroscience, 13. https://doi.org/10.3389/fnmol.2020.590896
  12. Smith, Yolanda. (2019, February 26). Alzheimer’s tangles and plaques: what’s the difference?. News-Medical. Retrieved on April 01, 2023 from https://www.news-medical.net/health/Alzheimers-tangles-and-plaques-whats-the-difference.aspx.
  13. Stanciu, G. D., Luca, A., Rusu, R. N., Bild, V., Beschea Chiriac, S. I., Solcan, C., Bild, W., & Ababei, D. C. (2019). Alzheimer’s Disease Pharmacotherapy in Relation to Cholinergic System Involvement. Biomolecules, 10(1), 40. https://doi.org/10.3390/biom10010040
  14. Purves D, Augustine GJ, Fitzpatrick D, et al., editors. Neuroscience. 2nd edition. Sunderland (MA): Sinauer Associates; 2001. Acetylcholine. Available from: https://www.ncbi.nlm.nih.gov/books/NBK11143
  15. Bekdash R. A. (2021). The Cholinergic System, the Adrenergic System and the Neuropathology of Alzheimer’s Disease. International journal of molecular sciences, 22(3), 1273. https://doi.org/10.3390/ijms22031273
  16. Tripathi, A., & Srivastava, U. (2008). Acetylcholinesterase: A Versatile Enzyme of Nervous System. Annals of Neurosciences, 15(4), 106–111. https://doi.org/10.5214/ans.0972.7531.2008.150403
  17. Bank, R. P. D. (n.d.). RCSB PDB – 1B41: HUMAN ACETYLCHOLINESTERASE COMPLEXED WITH FASCICULIN-II, GLYCOSYLATED PROTEIN. Www.rcsb.org. https://www.rcsb.org/structure/1B41
  18. Systèmes, D. (2020, March 20). Free Download: BIOVIA Discovery Studio Visualizer. Dassault Systèmes. https://discover.3ds.com/discovery-studio-visualizer-download
  19. PDBsum home page. (n.d.). Www.ebi.ac.uk. http://www.ebi.ac.uk/thornton-srv/databases/pdbsum/
  20. PROCHECK home page. (n.d.). Www.ebi.ac.uk. https://www.ebi.ac.uk/thornton-srv/software/PROCHECK/
  21. asamal @imsc.res.in), A. S. (n.d.). IMPPAT | IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics. Cb.imsc.res.in. Retrieved April 1, 2023, from https://cb.imsc.res.in/imppat/phytochemical/Salix%20alba
  22. (2022). The PubChem Project. Nih.gov; National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/
  23. SwissADME. (2017). Swissadme.ch. http://www.swissadme.ch/
  24. Welcome to the PyRx Website. (n.d.). Pyrx.sourceforge.io. https://pyrx.sourceforge.io/
  25. LigPlot+ academic licence. (n.d.). Www.ebi.ac.uk. Retrieved April 1, 2023, from https://www.ebi.ac.uk/thornton-srv/software/LigPlus/applicence.html
  26. Maistro, E. L., Terrazzas, P. M., Perazzo, F. F., Gaivão, I. O. M., Sawaya, A. C. H. F., & Rosa, P. C. P. (2019). Salix alba (white willow) medicinal plant presents genotoxic effects in human cultured leukocytes. Journal of toxicology and environmental health. Part A, 82(23-24), 1223–1234. https://doi.org/10.1080/15287394.2019.1711476
  27. Alzheimer’s Association. (2019). Milestones. Alzheimer’s Disease and Dementia. https://www.alz.org/alzheimers-dementia/research_progress/milestones
  28. Shara, M., & Stohs, S. J. (2015). Efficacy and Safety of White Willow Bark (Salix alba) Extracts. Phytotherapy research: PTR, 29(8), 1112–1116. https://doi.org/10.1002/ptr.5377
Regular Issue Subscription Original Research
Volume 01
Issue 02
Received May 10, 2023
Accepted July 25, 2023
Published October 9, 2023
Views: 263